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Screening compounds

Centa

Also known as 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((3-carboxy-4-nitrophenyl)thio)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6R-trans)-, (6R,7R)-3-[(3-carboxy-4-nitrophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, Centa(tm) beta-lactamase substrate

CAS 80072-86-2Formula C21H17N3O8S3Molar mass 535.58 g/molEC 232-970-8
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Centa chemical structure, C21H17N3O8S3, CAS 80072-86-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
80072-86-2
Formula
C21H17N3O8S3
Molar mass
535.58 g/mol
EC number
232-970-8
HS code
294190
Category
Screening compounds

What is Centa?

Plain description, key identifiers and synonyms

Centa is a chemical substance with the molecular formula C21H17N3O8S3 and a molar mass of 535.58 g/mol. Its CAS registry number is 80072-86-2. The IUPAC name is (6R,7R)-3-[(3-carboxy-4-nitrophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6R,7R)-3-[(3-carboxy-4-nitrophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS number
80072-86-2 CAS number cross-checkedOther or deprecated CAS: 9001-74-5, 9073-60-3
EC number
232-970-8
Molecular formula
C21H17N3O8S3
MDL number
MFCD00131819
InChIKey
PFVWVVUSAORMBB-VQIMIIECSA-N
InChI
InChI=1S/C21H17N3O8S3/c25-15(7-11-2-1-5-33-11)22-16-18(26)23-17(21(29)30)10(9-35-19(16)23)8-34-12-3-4-14(24(31)32)13(6-12)20(27)28/h1-6,16,19H,7-9H2,(H,22,25)(H,27,28)(H,29,30)/t16-,19-/m1/s1
Canonical SMILES
O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSc3ccc([N+](=O)[O-])c(C(=O)O)c3)CSC12
Isomeric SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)CSC4=CC(=C(C=C4)[N+](=O)[O-])C(=O)O

Synonyms

  • 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((3-carboxy-4-nitrophenyl)thio)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6R-trans)-
  • (6R,7R)-3-[(3-carboxy-4-nitrophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • Centa(tm) beta-lactamase substrate
  • CENTA (2)-Lactamase Substrate
  • (6R,7R)-3-{[(3-carboxy-4-nitrophenyl)sulfanyl]methyl}-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6R,7R)-3-[(3-carboxy-4-nitro-phenyl)sulfanylmethyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[(3-carboxy-4-nitrophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0] oct-2-ene-2-carboxylic acid
  • (6R,7R)-3-[[(3-Carboxy-4-nitrophenyl)thio]methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxy

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
535.58 g/molcalc.
Exact mass
535.0178 Dacalc.
LogP (octanol/water)
2.43calc.
Topological polar surface area
167.2 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
9calc.
Rotatable bonds
9calc.
Heavy atoms
35calc.
Rings
4calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.24calc.
Formal charge
0calc.
Stereocentres
2calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(Cc1cccs1)NC1C(=O)N2C=C(CSc3ccccc3)CSC12

O=C(Cc1cccs1)NC1C(=O)N2C=C(CSc3ccccc3)CSC12

4 rings, 26 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Centa suppliers

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Centa price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

United States

  • TSCA inventory (USA)
    Status: Inactive in US commerce, Regulatory flags: Exempt from Chemical Data Reporting

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Centa is traded under.

HS 2941.90Indicative HS code

Antibiotics, other

World exports in 2024
$6.39B
+2.3% vs 2023, imports $6.97B
2019 to 2024
Top exporters
  1. China39.7%
  2. United States11.3%
  3. Switzerland * partner reported10.9%
Top importers
  1. Italy15.0%
  2. India * partner reported12.0%
  3. China8.7%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Centa is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Centa, based on the data on this page

What is Centa?

Centa is a chemical substance with the molecular formula C21H17N3O8S3 and a molar mass of 535.58 g/mol. Its CAS registry number is 80072-86-2. The IUPAC name is (6R,7R)-3-[(3-carboxy-4-nitrophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the CAS number of Centa?

The CAS registry number of Centa is 80072-86-2. Other or deprecated CAS numbers: 9001-74-5, 9073-60-3.

What is the molecular formula and weight of Centa?

The molecular formula of Centa is C21H17N3O8S3 and its molar mass is 535.58 g/mol.

What is Centa used for?

Known uses and roles of Centa include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Centa hazardous?

No GHS hazard classification for Centa is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Centa?

Centa is usually classified under HS code 294190 (Antibiotics, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Centa?

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What is the price of Centa?

Suppliers quote Centa on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Centa

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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