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

C14H13ClN2O3S — CID 9158618

IUPAC2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc([C@@H](C)C(=O)Nc2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C14H13ClN2O3S/c1-7(13-16-8(2)11(21-13)14(19)20)12(18)17-10-5-3-9(15)4-6-10/h3-7H,1-2H3,(H,17,18)(H,19,20)/t7-/m0/s1
InChIKeySKXFQOFEKQVIIJ-ZETCQYMHSA-N
MW324.79 g/mol
LogP3.55
Rot. Bonds4

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

2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9158618) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9158618
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc([C@@H](C)C(=O)Nc2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C14H13ClN2O3S/c1-7(13-16-8(2)11(21-13)14(19)20)12(18)17-10-5-3-9(15)4-6-10/h3-7H,1-2H3,(H,17,18)(H,19,20)/t7-/m0/s1
InChIKeySKXFQOFEKQVIIJ-ZETCQYMHSA-N
XLogP3.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-methyl-2-[1-(4-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-5-carboxylic acid
CID 16642345
2-[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9158614
2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 9158332
2-(1-anilino-1-oxopropan-2-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 82154772
2-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 9158713
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46646474
2-amino-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793569
2-(4-chloroanilino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53338422
N-(3,4-dichlorophenyl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 46450785
2-[1-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 120689808
N-(4-chlorophenyl)-2-iodopropanamide
CID 102547197
(2R)-2-amino-N-(4-chlorophenyl)propanamide
CID 7183165

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9158618) is 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc([C@@H](C)C(=O)Nc2ccc(Cl)cc2)sc1C(=O)O.
What is the InChIKey of 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is SKXFQOFEKQVIIJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-7(13-16-8(2)11(21-13)14(19)20)12(18)17-10-5-3-9(15)4-6-10/h3-7H,1-2H3,(H,17,18)(H,19,20)/t7-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 324.79 g/mol, XLogP of 3.55, 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]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9158618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).