4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid

C13H12N2O3S — CID 804919

IUPAC4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H12N2O3S/c16-11(6-7-12(17)18)15-13-14-10(8-19-13)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16)
InChIKeyJSVUMSHBCQCDSY-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.61
Rot. Bonds5

About 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid

4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid (PubChem CID 804919) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
PubChem CID804919
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H12N2O3S/c16-11(6-7-12(17)18)15-13-14-10(8-19-13)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16)
InChIKeyJSVUMSHBCQCDSY-UHFFFAOYSA-N
XLogP2.61
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
(3R)-5-oxo-3-phenyl-5-[(4-phenyl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 2039739
4-oxo-4-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]butanoic acid
CID 19713324
2-(4-ethylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 43951133
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-oxo-4-phenylbutanamide
CID 52893209
8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid
CID 53323224
S-[4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butyl] 2-methylpropanethioate
CID 163269958
(2-oxo-2-thiophen-2-ylethyl) 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoate
CID 3995230
methyl N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 47299409
3-phenyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanamide
CID 4801066
4-(2-fluorophenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 52715173

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid (CID 804919) is 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid is O=C(O)CCC(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid?
The InChIKey is JSVUMSHBCQCDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-11(6-7-12(17)18)15-13-14-10(8-19-13)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16).
What are the key properties of 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid?
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid has a molecular weight of 276.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid is sourced from PubChem (CID 804919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).