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

C17H14FNO3S — CID 130385895

IUPAC3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C17H14FNO3S/c1-10-2-3-12(17(21)22)8-14(10)19-15(20)9-23-16(19)11-4-6-13(18)7-5-11/h2-8,16H,9H2,1H3,(H,21,22)
InChIKeyDRUGRVTYZYPXMC-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.61
Rot. Bonds3

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

3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid (PubChem CID 130385895) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
PubChem CID130385895
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C17H14FNO3S/c1-10-2-3-12(17(21)22)8-14(10)19-15(20)9-23-16(19)11-4-6-13(18)7-5-11/h2-8,16H,9H2,1H3,(H,21,22)
InChIKeyDRUGRVTYZYPXMC-UHFFFAOYSA-N
XLogP3.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid (CID 130385895) is 3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1C(=O)CSC1c1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
The InChIKey is DRUGRVTYZYPXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3S/c1-10-2-3-12(17(21)22)8-14(10)19-15(20)9-23-16(19)11-4-6-13(18)7-5-11/h2-8,16H,9H2,1H3,(H,21,22).
What are the key properties of 3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid?
3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid has a molecular weight of 331.37 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylbenzoic acid is sourced from PubChem (CID 130385895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).