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

C27H25FN2O3S — CID 145367077

About 5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate

5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (PubChem CID 145367077) has the molecular formula C27H25FN2O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is 5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.

Molecular Properties

• Compound Name: 5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
• PubChem CID: 145367077
• Molecular Formula: C27H25FN2O3S
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.16
• IUPAC Name: 5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate
• SMILES: Cc1cc(C(=O)OCCCC=Cc2ccncc2)ccc1N1C(=O)CSC1c1ccc(F)cc1
• InChI: InChI=1S/C27H25FN2O3S/c1-19-17-22(27(32)33-16-4-2-3-5-20-12-14-29-15-13-20)8-11-24(19)30-25(31)18-34-26(30)21-6-9-23(28)10-7-21/h3,5-15,17,26H,2,4,16,18H2,1H3
• InChIKey: DSMGPNNSMYJPSV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?

The IUPAC name of 5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate (CID 145367077) is 5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate.

What is the SMILES notation for 5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?

The canonical SMILES for 5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is Cc1cc(C(=O)OCCCC=Cc2ccncc2)ccc1N1C(=O)CSC1c1ccc(F)cc1.

What is the InChIKey of 5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?

The InChIKey is DSMGPNNSMYJPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3S/c1-19-17-22(27(32)33-16-4-2-3-5-20-12-14-29-15-13-20)8-11-24(19)30-25(31)18-34-26(30)21-6-9-23(28)10-7-21/h3,5-15,17,26H,2,4,16,18H2,1H3.

What are the key properties of 5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate?

5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate has a molecular weight of 476.57 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pyridin-4-ylpent-4-enyl 4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzoate is sourced from PubChem (CID 145367077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).