2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid

C13H12ClN3O3S — CID 62793630

IUPAC2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid
SMILESCc1nc(N)sc1C(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3O3S/c1-7-11(21-13(15)16-7)12(20)17(6-10(18)19)9-4-2-3-8(14)5-9/h2-5H,6H2,1H3,(H2,15,16)(H,18,19)
InChIKeyVWRIMLDMHPBSMC-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.42
Rot. Bonds4

About 2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid

2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid (PubChem CID 62793630) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid
PubChem CID62793630
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid
SMILESCc1nc(N)sc1C(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H12ClN3O3S/c1-7-11(21-13(15)16-7)12(20)17(6-10(18)19)9-4-2-3-8(14)5-9/h2-5H,6H2,1H3,(H2,15,16)(H,18,19)
InChIKeyVWRIMLDMHPBSMC-UHFFFAOYSA-N
XLogP2.42
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-N-(6-methylpyridine-2-carbonyl)anilino)acetic acid
CID 60826054
2-amino-N-ethyl-N-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 107734903
2-amino-N-ethyl-N-(3-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55115865
2-(3-chloro-N-(6-chloropyridine-2-carbonyl)anilino)acetic acid
CID 62239396
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
2-(N-(3-amino-2,2,3-trimethylbutanoyl)-3-chloroanilino)acetic acid
CID 65269873
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
CID 61193527
2-[3-chloro-N-[(2-methoxy-2-methylpropyl)carbamoyl]anilino]acetic acid
CID 104763947
2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-tert-butylamino]acetic acid
CID 79268319
2-(N-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxyanilino)acetic acid
CID 60831299

Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid?
The IUPAC name of 2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid (CID 62793630) is 2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid.
What is the SMILES notation for 2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid?
The canonical SMILES for 2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid is Cc1nc(N)sc1C(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid?
The InChIKey is VWRIMLDMHPBSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-7-11(21-13(15)16-7)12(20)17(6-10(18)19)9-4-2-3-8(14)5-9/h2-5H,6H2,1H3,(H2,15,16)(H,18,19).
What are the key properties of 2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid?
2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid has a molecular weight of 325.78 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-chloroanilino)acetic acid is sourced from PubChem (CID 62793630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).