4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid

C15H15N3O4S — CID 39182218

IUPAC4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1csc(NC(=O)c2ccccc2)n1
InChIInChI=1S/C15H15N3O4S/c19-12(20)7-4-8-16-14(22)11-9-23-15(17-11)18-13(21)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,16,22)(H,19,20)(H,17,18,21)
InChIKeyLKDXULOBTTUMJK-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.99
Rot. Bonds7

About 4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid

4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid (PubChem CID 39182218) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid
PubChem CID39182218
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1csc(NC(=O)c2ccccc2)n1
InChIInChI=1S/C15H15N3O4S/c19-12(20)7-4-8-16-14(22)11-9-23-15(17-11)18-13(21)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,16,22)(H,19,20)(H,17,18,21)
InChIKeyLKDXULOBTTUMJK-UHFFFAOYSA-N
XLogP1.99
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-N-ethyl-1,3-thiazole-4-carboxamide
CID 16914905
2-benzamido-N-benzyl-1,3-thiazole-4-carboxamide
CID 16914921
3-[[2-(thiophene-2-carbonylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 39175981
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
N-hexyl-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555627
6-[(2-benzyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220206
4-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 119171014
2-benzamido-N-(2,6-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 16914979
N-(2-hydroxyethyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84555751
N-[4-(2-benzamido-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzamide
CID 4294892
2-benzamido-N,N-bis(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 16914887

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid (CID 39182218) is 4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)c1csc(NC(=O)c2ccccc2)n1.
What is the InChIKey of 4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid?
The InChIKey is LKDXULOBTTUMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c19-12(20)7-4-8-16-14(22)11-9-23-15(17-11)18-13(21)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,16,22)(H,19,20)(H,17,18,21).
What are the key properties of 4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid?
4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid has a molecular weight of 333.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 39182218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).