4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid

C14H13N3O4S — CID 774064

IUPAC4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIInChI=1S/C14H13N3O4S/c18-11(5-6-12(19)20)16-10-3-1-9(2-4-10)13(21)17-14-15-7-8-22-14/h1-4,7-8H,5-6H2,(H,16,18)(H,19,20)(H,15,17,21)
InChIKeyDIVDBLSWGCKPOP-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.20
Rot. Bonds6

About 4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid

4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid (PubChem CID 774064) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid
PubChem CID774064
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1
InChIInChI=1S/C14H13N3O4S/c18-11(5-6-12(19)20)16-10-3-1-9(2-4-10)13(21)17-14-15-7-8-22-14/h1-4,7-8H,5-6H2,(H,16,18)(H,19,20)(H,15,17,21)
InChIKeyDIVDBLSWGCKPOP-UHFFFAOYSA-N
XLogP2.20
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-4-[4-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]butanoic acid
CID 22785097
4-[3-(2,4-dimethylphenoxy)propanoylamino]-N-(1,3-thiazol-2-yl)benzamide
CID 55669637
N-(1,3-thiazol-2-yl)benzamide;hydrochloride
CID 141066064
4-[(2-cyclopent-2-en-1-ylacetyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 51079266
4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361496
N-(3,4-dichlorophenyl)-N'-(1,3-thiazol-2-yl)butanediamide
CID 23822862
4-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 6091158
4-(2-phenylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 17361450
4-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361539
4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 2925349
(7S)-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 95981281
cis-(1R,2S)-2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6980152

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid (CID 774064) is 4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid is O=C(O)CCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid?
The InChIKey is DIVDBLSWGCKPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c18-11(5-6-12(19)20)16-10-3-1-9(2-4-10)13(21)17-14-15-7-8-22-14/h1-4,7-8H,5-6H2,(H,16,18)(H,19,20)(H,15,17,21).
What are the key properties of 4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid?
4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid has a molecular weight of 319.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-(1,3-thiazol-2-ylcarbamoyl)anilino]butanoic acid is sourced from PubChem (CID 774064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).