4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid

C12H10ClN3O3S — CID 62800000

IUPAC4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid
SMILESNc1nc(CC(=O)Nc2ccc(C(=O)O)c(Cl)c2)cs1
InChIInChI=1S/C12H10ClN3O3S/c13-9-3-6(1-2-8(9)11(18)19)15-10(17)4-7-5-20-12(14)16-7/h1-3,5H,4H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyRXQNEZODMDVIHL-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.26
Rot. Bonds4

About 4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid

4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid (PubChem CID 62800000) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid
PubChem CID62800000
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid
SMILESNc1nc(CC(=O)Nc2ccc(C(=O)O)c(Cl)c2)cs1
InChIInChI=1S/C12H10ClN3O3S/c13-9-3-6(1-2-8(9)11(18)19)15-10(17)4-7-5-20-12(14)16-7/h1-3,5H,4H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyRXQNEZODMDVIHL-UHFFFAOYSA-N
XLogP2.26
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]amino]benzoic acid
CID 71916844
2-(2-amino-1,3-thiazol-4-yl)-N-(3,5-dichloro-4-fluorophenyl)acetamide
CID 107574425
2-(2-amino-1,3-thiazol-4-yl)-N-(3-chlorophenyl)acetamide
CID 55120912
3-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]benzoic acid
CID 55120222
2-(2-amino-1,3-thiazol-4-yl)-N-pyridin-4-ylacetamide
CID 62795383
2-(2-amino-1,3-thiazol-4-yl)-N-(4-iodophenyl)acetamide
CID 12686359
2-(2-amino-1,3-thiazol-4-yl)-N-(1-benzothiophen-5-yl)acetamide
CID 62798357
3-(2-amino-1,3-thiazol-4-yl)-N-(3-chloro-4-methylphenyl)propanamide
CID 110330184
2-(2-amino-1,3-thiazol-4-yl)-N-thiophen-3-ylacetamide
CID 66351961
5-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-1H-pyrazole-4-carboxylic acid
CID 110483663
2-[4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]phenyl]acetamide
CID 62798897
2-chloro-4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide
CID 39170378

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid?
The IUPAC name of 4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid (CID 62800000) is 4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid?
The canonical SMILES for 4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid is Nc1nc(CC(=O)Nc2ccc(C(=O)O)c(Cl)c2)cs1.
What is the InChIKey of 4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid?
The InChIKey is RXQNEZODMDVIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c13-9-3-6(1-2-8(9)11(18)19)15-10(17)4-7-5-20-12(14)16-7/h1-3,5H,4H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid?
4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid has a molecular weight of 311.75 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-chlorobenzoic acid is sourced from PubChem (CID 62800000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).