2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid

C14H13ClN2O4S — CID 9158503

IUPAC2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H13ClN2O4S/c1-7(13-17-10(6-22-13)14(19)20)12(18)16-9-5-8(15)3-4-11(9)21-2/h3-7H,1-2H3,(H,16,18)(H,19,20)/t7-/m0/s1
InChIKeyLAUXIANCSLIYDM-ZETCQYMHSA-N
MW340.79 g/mol
LogP3.25
Rot. Bonds5

About 2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid

2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 9158503) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID9158503
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H13ClN2O4S/c1-7(13-17-10(6-22-13)14(19)20)12(18)16-9-5-8(15)3-4-11(9)21-2/h3-7H,1-2H3,(H,16,18)(H,19,20)/t7-/m0/s1
InChIKeyLAUXIANCSLIYDM-ZETCQYMHSA-N
XLogP3.25
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642334
2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 9158332
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 9158776
2-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642338
(2S)-2-amino-N-(5-chloro-2-methoxyphenyl)propanamide;hydrochloride
CID 119262144
2-[2-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158193
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2563340
2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642331
N-(5-chloro-2-methoxyphenyl)-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 110650167
N-(5-chloro-2-methoxyphenyl)-2-(3,4-dimethoxyanilino)-1,3-thiazole-4-carboxamide
CID 16955450
(2R)-N-(5-chloro-2-methoxyphenyl)-2-methoxy-2-phenylacetamide
CID 815936

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid (CID 9158503) is 2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid is COc1ccc(Cl)cc1NC(=O)[C@H](C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LAUXIANCSLIYDM-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-7(13-17-10(6-22-13)14(19)20)12(18)16-9-5-8(15)3-4-11(9)21-2/h3-7H,1-2H3,(H,16,18)(H,19,20)/t7-/m0/s1.
What are the key properties of 2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 340.79 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 9158503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).