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

C22H19FN2O3S — CID 175160582

IUPAC2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1C1(N2C(=O)CSC2c2ccc(F)cc2)C=CN=CC1
InChIInChI=1S/C22H19FN2O3S/c1-14-3-2-4-17(21(27)28)19(14)22(9-11-24-12-10-22)25-18(26)13-29-20(25)15-5-7-16(23)8-6-15/h2-9,11-12,20H,10,13H2,1H3,(H,27,28)
InChIKeyJMLYVGSWMMPCEX-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.29
Rot. Bonds4

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

2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid (PubChem CID 175160582) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid
PubChem CID175160582
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1C1(N2C(=O)CSC2c2ccc(F)cc2)C=CN=CC1
InChIInChI=1S/C22H19FN2O3S/c1-14-3-2-4-17(21(27)28)19(14)22(9-11-24-12-10-22)25-18(26)13-29-20(25)15-5-7-16(23)8-6-15/h2-9,11-12,20H,10,13H2,1H3,(H,27,28)
InChIKeyJMLYVGSWMMPCEX-UHFFFAOYSA-N
XLogP4.29
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid?
The IUPAC name of 2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid (CID 175160582) is 2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid?
The canonical SMILES for 2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1C1(N2C(=O)CSC2c2ccc(F)cc2)C=CN=CC1.
What is the InChIKey of 2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid?
The InChIKey is JMLYVGSWMMPCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-14-3-2-4-17(21(27)28)19(14)22(9-11-24-12-10-22)25-18(26)13-29-20(25)15-5-7-16(23)8-6-15/h2-9,11-12,20H,10,13H2,1H3,(H,27,28).
What are the key properties of 2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid?
2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid has a molecular weight of 410.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3H-pyridin-4-yl]-3-methylbenzoic acid is sourced from PubChem (CID 175160582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).