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

C14H13ClN2O3S — CID 16642334

IUPAC2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(Cl)cc1NC(=O)C(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H13ClN2O3S/c1-7-3-4-9(15)5-10(7)16-12(18)8(2)13-17-11(6-21-13)14(19)20/h3-6,8H,1-2H3,(H,16,18)(H,19,20)
InChIKeyVSYQGGNWHQSMSG-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.55
Rot. Bonds4

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

2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 16642334) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID16642334
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(Cl)cc1NC(=O)C(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C14H13ClN2O3S/c1-7-3-4-9(15)5-10(7)16-12(18)8(2)13-17-11(6-21-13)14(19)20/h3-6,8H,1-2H3,(H,16,18)(H,19,20)
InChIKeyVSYQGGNWHQSMSG-UHFFFAOYSA-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

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Related Compounds

2-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 9158503
2-[2-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158193
2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 9158332
2-(1-aminoethyl)-N-(5-chloro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66373820
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-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid
CID 16642338
2-amino-N-(5-chloro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 55116247
N-(3-chloro-4-methylphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 82155229
(2S)-2-bromo-N-(5-chloro-2-methylphenyl)propanamide
CID 94063637
(2R)-2-(3-benzoylphenyl)-N-(5-chloro-2-methylphenyl)propanamide
CID 98001096
2-[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylate
CID 9158338

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid (CID 16642334) is 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(Cl)cc1NC(=O)C(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VSYQGGNWHQSMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-7-3-4-9(15)5-10(7)16-12(18)8(2)13-17-11(6-21-13)14(19)20/h3-6,8H,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-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-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 16642334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).