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

C13H11ClN2O3S — CID 9158332

IUPAC2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H11ClN2O3S/c1-7(12-16-10(6-20-12)13(18)19)11(17)15-9-4-2-8(14)3-5-9/h2-7H,1H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyUTSWCDGEJXAHLG-ZETCQYMHSA-N
MW310.76 g/mol
LogP3.24
Rot. Bonds4

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

2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 9158332) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID9158332
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Name2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H11ClN2O3S/c1-7(12-16-10(6-20-12)13(18)19)11(17)15-9-4-2-8(14)3-5-9/h2-7H,1H3,(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyUTSWCDGEJXAHLG-ZETCQYMHSA-N
XLogP3.24
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 9158503
2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9158618
2-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642331
2-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 9158574
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
2-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642338
N-(3-chloro-4-methylphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 82155229
2-[1-[(3-chlorophenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373900
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 81453332
2-[1-(pyridin-4-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372975

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid (CID 9158332) is 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid is C[C@@H](C(=O)Nc1ccc(Cl)cc1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is UTSWCDGEJXAHLG-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-7(12-16-10(6-20-12)13(18)19)11(17)15-9-4-2-8(14)3-5-9/h2-7H,1H3,(H,15,17)(H,18,19)/t7-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 310.76 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 9158332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).