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Heterocyclic compounds

Orb3023926

CAS 176950-36-0Formula C27H37N3O4S3ZnMolar mass 629.20 g/mol
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Orb3023926 chemical structure, C27H37N3O4S3Zn, CAS 176950-36-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
176950-36-0
Formula
C27H37N3O4S3Zn
Molar mass
629.20 g/mol
HS code
293410
Category
Heterocyclic compounds

What is Orb3023926?

Plain description, key identifiers and synonyms

Orb3023926 is a chemical substance with the molecular formula C27H37N3O4S3Zn and a molar mass of 629.20 g/mol. Its CAS registry number is 176950-36-0. The IUPAC name is zinc (4S)-2-[(1S)-1-hydroxy-2-methyl-1-[(2R,4R)-3-methyl-2-[(4R)-2-(2-oxido-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]propan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
zinc (4S)-2-[(1S)-1-hydroxy-2-methyl-1-[(2R,4R)-3-methyl-2-[(4R)-2-(2-oxido-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]propan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CAS number
176950-36-0
Molecular formula
C27H37N3O4S3Zn
InChIKey
KZAWXYROUMCPEQ-CNMVBLICSA-L
InChI
InChI=1S/C27H39N3O4S3.Zn/c1-6-7-8-10-16-11-9-12-19(31)20(16)22-28-17(13-35-22)23-30(5)18(14-36-23)21(32)26(2,3)24-29-27(4,15-37-24)25(33)34;/h9,11-12,17-18,21,23,31-32H,6-8,10,13-15H2,1-5H3,(H,33,34);/q;+2/p-2/t17-,18+,21-,23-,27-;/m1./s1
Canonical SMILES
CCCCCc1cccc([O-])c1C1=NC(C2SCC(C(O)C(C)(C)C3=NC(C)(C(=O)[O-])CS3)N2C)CS1.[Zn+2]
Isomeric SMILES
CCCCCC1=C(C(=CC=C1)[O-])C2=N[C@H](CS2)[C@@H]3N([C@@H](CS3)[C@H](C(C)(C)C4=N[C@@](CS4)(C)C(=O)[O-])O)C.[Zn+2]

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
629.20 g/molcalc.
Exact mass
627.1238 Dacalc.
LogP (octanol/water)
2.77calc.
Topological polar surface area
111.4 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
10calc.
Heavy atoms
38calc.
Rings
4calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.67calc.
Formal charge
0calc.
Stereocentres
5calc.
Components
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, c1ccc(C2=NC(C3NC(CCC4=NCCS4)CS3)CS2)cc1

c1ccc(C2=NC(C3NC(CCC4=NCCS4)CS3)CS2)cc1

4 rings, 23 atoms.

4 other chemicals share 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.

Orb3023926 suppliers

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Orb3023926 price

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Orb3023926 is traded under.

HS 2934.10Indicative HS code

Compounds containing an unfused thiazole ring (whether or not hydrogenated) in the…

World exports in 2024
$3.88B
−16.1% vs 2023, imports $3.12B
2019 to 2024
Top exporters
  1. Switzerland * partner reported36.4%
  2. Ireland28.8%
  3. China10.0%
Top importers
  1. Canada33.4%
  2. United States14.4%
  3. Ireland13.1%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb3023926 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3023926, based on the data on this page

What is Orb3023926?

Orb3023926 is a chemical substance with the molecular formula C27H37N3O4S3Zn and a molar mass of 629.20 g/mol. Its CAS registry number is 176950-36-0.

What is the CAS number of Orb3023926?

The CAS registry number of Orb3023926 is 176950-36-0.

What is the molecular formula and weight of Orb3023926?

The molecular formula of Orb3023926 is C27H37N3O4S3Zn and its molar mass is 629.20 g/mol.

Is Orb3023926 hazardous?

No GHS hazard classification for Orb3023926 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 Orb3023926?

Orb3023926 is usually classified under HS code 293410 (Compounds containing an unfused thiazole ring (whether or not hydrogenated) in the…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb3023926?

Post a free request on CompoundList and suppliers of Orb3023926 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3023926?

Suppliers quote Orb3023926 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 Orb3023926

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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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