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

C14H10FNO4S — CID 69138404

IUPAC(Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)c1nc(Cc2cccc(F)c2)cs1
InChIInChI=1S/C14H10FNO4S/c15-9-3-1-2-8(4-9)5-10-7-21-13(16-10)11(17)6-12(18)14(19)20/h1-4,6-7,18H,5H2,(H,19,20)/b12-6-
InChIKeyYAISIVXOJIJQLO-SDQBBNPISA-N
MW307.30 g/mol
LogP2.58
Rot. Bonds5

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

(Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 69138404) has the molecular formula C14H10FNO4S and a molecular weight of 307.30 g/mol. Its IUPAC name is (Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID69138404
Molecular FormulaC14H10FNO4S
Molecular Weight307.30 g/mol
Exact Mass307.03
IUPAC Name(Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)c1nc(Cc2cccc(F)c2)cs1
InChIInChI=1S/C14H10FNO4S/c15-9-3-1-2-8(4-9)5-10-7-21-13(16-10)11(17)6-12(18)14(19)20/h1-4,6-7,18H,5H2,(H,19,20)/b12-6-
InChIKeyYAISIVXOJIJQLO-SDQBBNPISA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[4-[(3-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 69140644
2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride
CID 87737222
4-(chloromethyl)-2-[(3-fluorophenyl)methyl]-1,3-thiazole
CID 61221053
2-(2-benzyl-1,3-thiazol-4-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 55650163
3-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69141651
2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid
CID 71773236
3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138608
2-(3-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 110718186
3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid
CID 115093000
3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486092
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 62746115

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (CID 69138404) is (Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C(O)=C/C(=O)c1nc(Cc2cccc(F)c2)cs1.
What is the InChIKey of (Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is YAISIVXOJIJQLO-SDQBBNPISA-N. The full InChI is InChI=1S/C14H10FNO4S/c15-9-3-1-2-8(4-9)5-10-7-21-13(16-10)11(17)6-12(18)14(19)20/h1-4,6-7,18H,5H2,(H,19,20)/b12-6-.
What are the key properties of (Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 307.30 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 69138404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).