4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid

C14H10FNO4S — CID 69142445

IUPAC4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C14H10FNO4S/c15-9-3-1-8(2-4-9)5-13-16-10(7-21-13)11(17)6-12(18)14(19)20/h1-4,6-7,17H,5H2,(H,19,20)
InChIKeyOEIMXLUPGMOKIJ-UHFFFAOYSA-N
MW307.30 g/mol
LogP2.43
Rot. Bonds5

About 4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid

4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 69142445) has the molecular formula C14H10FNO4S and a molecular weight of 307.30 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID69142445
Molecular FormulaC14H10FNO4S
Molecular Weight307.30 g/mol
Exact Mass307.03
IUPAC Name4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C14H10FNO4S/c15-9-3-1-8(2-4-9)5-13-16-10(7-21-13)11(17)6-12(18)14(19)20/h1-4,6-7,17H,5H2,(H,19,20)
InChIKeyOEIMXLUPGMOKIJ-UHFFFAOYSA-N
XLogP2.43
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 78918624
4-[5-[(4-fluorophenyl)methyl]-1H-pyrazol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69138084
(2R)-1-[2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371189
2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-ol
CID 130501430
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369833
N-(3-aminobutyl)-2-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 119497113
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
CID 176901735
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methanone
CID 136524051
2-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1,3-thiazole-4-carboxamide
CID 166311557
2-benzyl-N-(2,4-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 38764761
2-[(4-fluorophenyl)methyl]-4-phenyl-1,3-thiazole
CID 47173323

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 69142445) is 4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1csc(Cc2ccc(F)cc2)n1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is OEIMXLUPGMOKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4S/c15-9-3-1-8(2-4-9)5-13-16-10(7-21-13)11(17)6-12(18)14(19)20/h1-4,6-7,17H,5H2,(H,19,20).
What are the key properties of 4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 307.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 69142445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).