3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid

C14H13N3O4S — CID 39164379

IUPAC3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESCCC(=O)Nc1nc(C(=O)Nc2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C14H13N3O4S/c1-2-11(18)17-14-16-10(7-22-14)12(19)15-9-5-3-4-8(6-9)13(20)21/h3-7H,2H2,1H3,(H,15,19)(H,20,21)(H,16,17,18)
InChIKeyJFPDBDXIALULIE-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.44
Rot. Bonds5

About 3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid

3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid (PubChem CID 39164379) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
PubChem CID39164379
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
SMILESCCC(=O)Nc1nc(C(=O)Nc2cccc(C(=O)O)c2)cs1
InChIInChI=1S/C14H13N3O4S/c1-2-11(18)17-14-16-10(7-22-14)12(19)15-9-5-3-4-8(6-9)13(20)21/h3-7H,2H2,1H3,(H,15,19)(H,20,21)(H,16,17,18)
InChIKeyJFPDBDXIALULIE-UHFFFAOYSA-N
XLogP2.44
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]pyridine-3-carboxylic acid
CID 63153384
N-(3-acetylphenyl)-2-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide
CID 90510250
3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 164608985
N-(3-acetylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 18197950
N-(3-bromophenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948505
N-(4-acetylphenyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550613
2-benzamido-N-(4-bromo-3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 16914994
propan-2-yl 3-[[2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 84550488
2-benzamido-N-ethyl-1,3-thiazole-4-carboxamide
CID 16914905
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 39164401
2-[(3,5-dimethoxybenzoyl)amino]-N-phenyl-1,3-thiazole-4-carboxamide
CID 16915246

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid (CID 39164379) is 3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid is CCC(=O)Nc1nc(C(=O)Nc2cccc(C(=O)O)c2)cs1.
What is the InChIKey of 3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
The InChIKey is JFPDBDXIALULIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-2-11(18)17-14-16-10(7-22-14)12(19)15-9-5-3-4-8(6-9)13(20)21/h3-7H,2H2,1H3,(H,15,19)(H,20,21)(H,16,17,18).
What are the key properties of 3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid?
3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid has a molecular weight of 319.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(propanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 39164379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).