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Screening compounds

Agrochelin

Also known as (3S)-3-hydroxy-3-{(2S,4R)-2-[(4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl}-2,2-dimethylpropanoic acid, (3S)-3-hydroxy-3-[(2S,4R)-2-[(4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2,2-dimethylpropanoic acid, (3S)-3-hydroxy-3-((2S,4R)-2-((4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl)-3-methyl-1,3-thiazolidin-4-yl)-2,2-dimethylpropanoic acid

CAS 247115-74-8Formula C23H34N2O4S2Molar mass 466.67 g/mol
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Agrochelin chemical structure, C23H34N2O4S2, CAS 247115-74-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
247115-74-8
Formula
C23H34N2O4S2
Molar mass
466.67 g/mol
HS code
293410
Category
Screening compounds

What is Agrochelin?

Plain description, key identifiers and synonyms

Agrochelin is a member of the class thiazolidines that is (3S)-3-hydroxy-2,2-dimethyl-3-[(4R)-3-methyl-1,3-thiazolidin-4-yl]propanoic acid which is substituted at position 2 by a (4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A cytotoxic antibiotic, it is produced by the fermentation of Agrobacterium. It has a role as a metabolite and an antimicrobial agent. It is a member of phenols, a member of thiazolidines and a 3-hydroxy monocarboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(3S)-3-hydroxy-3-[(2S,4R)-2-[(4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2,2-dimethylpropanoic acid
CAS number
247115-74-8
Molecular formula
C23H34N2O4S2
InChIKey
QZBCDLLHQSDFIG-ZEVBXJOLSA-N
InChI
InChI=1S/C23H34N2O4S2/c1-5-6-7-9-14-10-8-11-17(26)18(14)20-24-15(12-30-20)21-25(4)16(13-31-21)19(27)23(2,3)22(28)29/h8,10-11,15-16,19,21,26-27H,5-7,9,12-13H2,1-4H3,(H,28,29)/t15-,16+,19-,21+/m1/s1
Canonical SMILES
CCCCCc1cccc(O)c1C1=NC(C2SCC(C(O)C(C)(C)C(=O)O)N2C)CS1
Isomeric SMILES
CCCCCC1=C(C(=CC=C1)O)C2=N[C@H](CS2)[C@H]3N([C@@H](CS3)[C@H](C(C)(C)C(=O)O)O)C

Synonyms

  • (3S)-3-hydroxy-3-{(2S,4R)-2-[(4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl}-2,2-dimethylpropanoic acid
  • (3S)-3-hydroxy-3-[(2S,4R)-2-[(4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2,2-dimethylpropanoic acid
  • (3S)-3-hydroxy-3-((2S,4R)-2-((4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl)-3-methyl-1,3-thiazolidin-4-yl)-2,2-dimethylpropanoic acid

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
466.67 g/molcalc.
Exact mass
466.196 Dacalc.
LogP (octanol/water)
3.83calc.
Topological polar surface area
93.36 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
9calc.
Heavy atoms
31calc.
Rings
3calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.65calc.
Formal charge
0calc.
Stereocentres
4calc.
Lipinski rule of five
Passes (0 violations)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(C3NCCS3)CS2)cc1

c1ccc(C2=NC(C3NCCS3)CS2)cc1

3 rings, 16 atoms.

9 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.

Agrochelin suppliers

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Agrochelin 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

Roles

  • antimicrobial agent
  • metabolite

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 Agrochelin 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 Agrochelin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Agrochelin?

Agrochelin is a member of the class thiazolidines that is (3S)-3-hydroxy-2,2-dimethyl-3-[(4R)-3-methyl-1,3-thiazolidin-4-yl]propanoic acid which is substituted at position 2 by a (4R)-2-(2-hydroxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl group.

What is the CAS number of Agrochelin?

The CAS registry number of Agrochelin is 247115-74-8.

What is the molecular formula and weight of Agrochelin?

The molecular formula of Agrochelin is C23H34N2O4S2 and its molar mass is 466.67 g/mol.

What is Agrochelin used for?

Known uses and roles of Agrochelin include building blocks in research and laboratory, screening compounds in research and laboratory, antimicrobial agent and metabolite.

Is Agrochelin hazardous?

No GHS hazard classification for Agrochelin 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 Agrochelin?

Agrochelin 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 Agrochelin?

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What is the price of Agrochelin?

Suppliers quote Agrochelin 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

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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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