3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

C25H23FN2O3S — CID 130385964

IUPAC3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)OCCCc2ccccn2)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C25H23FN2O3S/c1-17-15-19(25(30)31-14-4-6-21-5-2-3-13-27-21)9-12-22(17)28-23(29)16-32-24(28)18-7-10-20(26)11-8-18/h2-3,5,7-13,15,24H,4,6,14,16H2,1H3
InChIKeyCFSBLEBYHUSDMT-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.10
Rot. Bonds7

About 3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (PubChem CID 130385964) has the molecular formula C25H23FN2O3S and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.

Molecular Properties

Compound Name3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
PubChem CID130385964
Molecular FormulaC25H23FN2O3S
Molecular Weight450.54 g/mol
Exact Mass450.14
IUPAC Name3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)OCCCc2ccccn2)ccc1N1C(=O)CSC1c1ccc(F)cc1
InChIInChI=1S/C25H23FN2O3S/c1-17-15-19(25(30)31-14-4-6-21-5-2-3-13-27-21)9-12-22(17)28-23(29)16-32-24(28)18-7-10-20(26)11-8-18/h2-3,5,7-13,15,24H,4,6,14,16H2,1H3
InChIKeyCFSBLEBYHUSDMT-UHFFFAOYSA-N
XLogP5.10
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The IUPAC name of 3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (CID 130385964) is 3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.
What is the SMILES notation for 3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The canonical SMILES for 3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is Cc1cc(C(=O)OCCCc2ccccn2)ccc1N1C(=O)CSC1c1ccc(F)cc1.
What is the InChIKey of 3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
The InChIKey is CFSBLEBYHUSDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-17-15-19(25(30)31-14-4-6-21-5-2-3-13-27-21)9-12-22(17)28-23(29)16-32-24(28)18-7-10-20(26)11-8-18/h2-3,5,7-13,15,24H,4,6,14,16H2,1H3.
What are the key properties of 3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?
3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate has a molecular weight of 450.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-ylpropyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is sourced from PubChem (CID 130385964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).