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

C13H12N2O5S — CID 43286997

IUPAC4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
SMILESO=C(O)CCCn1c(-c2ccc([N+](=O)[O-])cc2)csc1=O
InChIInChI=1S/C13H12N2O5S/c16-12(17)2-1-7-14-11(8-21-13(14)18)9-3-5-10(6-4-9)15(19)20/h3-6,8H,1-2,7H2,(H,16,17)
InChIKeyVFONPYCYGQXTPX-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.35
Rot. Bonds6

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

4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid (PubChem CID 43286997) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is 4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
PubChem CID43286997
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
SMILESO=C(O)CCCn1c(-c2ccc([N+](=O)[O-])cc2)csc1=O
InChIInChI=1S/C13H12N2O5S/c16-12(17)2-1-7-14-11(8-21-13(14)18)9-3-5-10(6-4-9)15(19)20/h3-6,8H,1-2,7H2,(H,16,17)
InChIKeyVFONPYCYGQXTPX-UHFFFAOYSA-N
XLogP2.35
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-chloro-3-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]propanoic acid
CID 43286917
4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286966
3-(4-aminobutyl)-4-(4-phenylphenyl)-1,3-thiazol-2-one
CID 82027928
4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43243704
3-(4-aminobutyl)-4-(4-chlorophenyl)-1,3-thiazol-2-one
CID 82027926
3-butyl-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine
CID 3479785
(2-chloro-4-nitrophenyl) 2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetate
CID 16961700
4-[4-(4-bromo-2-chlorophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 82779511
3-(3-aminopropyl)-4-(4-methylphenyl)-1,3-thiazol-2-one
CID 82027849
2-[4-(4-nitrophenyl)-2-phenylimino-1,3-thiazol-3-yl]ethanol;hydrobromide
CID 71902601
4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 23266454
4-(4-tert-butyl-2-oxo-1,3-thiazol-3-yl)butanoic acid
CID 16768110

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid (CID 43286997) is 4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid is O=C(O)CCCn1c(-c2ccc([N+](=O)[O-])cc2)csc1=O.
What is the InChIKey of 4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is VFONPYCYGQXTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c16-12(17)2-1-7-14-11(8-21-13(14)18)9-3-5-10(6-4-9)15(19)20/h3-6,8H,1-2,7H2,(H,16,17).
What are the key properties of 4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 308.31 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 43286997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).