4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid

C18H16FNO3S — CID 130386115

IUPAC4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid
SMILESCc1cc(F)ccc1C1SCC(=O)N1c1ccc(C(=O)O)cc1C
InChIInChI=1S/C18H16FNO3S/c1-10-8-13(19)4-5-14(10)17-20(16(21)9-24-17)15-6-3-12(18(22)23)7-11(15)2/h3-8,17H,9H2,1-2H3,(H,22,23)
InChIKeySKZXKNPYCORTDI-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.92
Rot. Bonds3

About 4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid

4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid (PubChem CID 130386115) has the molecular formula C18H16FNO3S and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid
PubChem CID130386115
Molecular FormulaC18H16FNO3S
Molecular Weight345.40 g/mol
Exact Mass345.08
IUPAC Name4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid
SMILESCc1cc(F)ccc1C1SCC(=O)N1c1ccc(C(=O)O)cc1C
InChIInChI=1S/C18H16FNO3S/c1-10-8-13(19)4-5-14(10)17-20(16(21)9-24-17)15-6-3-12(18(22)23)7-11(15)2/h3-8,17H,9H2,1-2H3,(H,22,23)
InChIKeySKZXKNPYCORTDI-UHFFFAOYSA-N
XLogP3.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 130385895
propan-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385743
2-(4-fluorophenyl)-3-[2-methyl-4-(2-methylpyrrolidine-1-carbonyl)phenyl]-1,3-thiazolidin-4-one
CID 130428174
2-(4-fluorophenyl)-3-[2-methyl-4-(sulfinocarbamoyl)phenyl]-4-oxo-1,3-thiazolidine
CID 130428082
2-(4-fluorophenyl)-3-[2-methyl-4-(4-phenylbutanoyl)phenyl]-1,3-thiazolidin-4-one
CID 130428173
1-adamantyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385606
N-[(3,5-difluorophenyl)methyl]-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide
CID 130385994
methyl 4-[2-(4-methoxycarbonylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130386094
4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(3-methoxypropyl)-3-methylbenzamide
CID 130385708
4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)-3-methylbenzamide
CID 130385754
pyridin-2-yl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
CID 130385628
tert-butyl N-[1-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoyl]pyrrolidin-3-yl]carbamate
CID 130399939

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid (CID 130386115) is 4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid is Cc1cc(F)ccc1C1SCC(=O)N1c1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid?
The InChIKey is SKZXKNPYCORTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3S/c1-10-8-13(19)4-5-14(10)17-20(16(21)9-24-17)15-6-3-12(18(22)23)7-11(15)2/h3-8,17H,9H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid?
4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid has a molecular weight of 345.40 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoic acid is sourced from PubChem (CID 130386115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).