2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile

C25H16FN5OS3 — CID 2082605

About 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile

2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile (PubChem CID 2082605) has the molecular formula C25H16FN5OS3 and a molecular weight of 517.64 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
• PubChem CID: 2082605
• Molecular Formula: C25H16FN5OS3
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.05
• IUPAC Name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
• SMILES: N#CC(=C(O)CSc1nnc(-c2cccs2)n1-c1ccccc1)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C25H16FN5OS3/c26-17-10-8-16(9-11-17)20-14-34-24(28-20)19(13-27)21(32)15-35-25-30-29-23(22-7-4-12-33-22)31(25)18-5-2-1-3-6-18/h1-12,14,32H,15H2
• InChIKey: REYALCTWUMJJDC-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 87.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile?

The IUPAC name of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile (CID 2082605) is 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile.

What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile?

The canonical SMILES for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile is N#CC(=C(O)CSc1nnc(-c2cccs2)n1-c1ccccc1)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile?

The InChIKey is REYALCTWUMJJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN5OS3/c26-17-10-8-16(9-11-17)20-14-34-24(28-20)19(13-27)21(32)15-35-25-30-29-23(22-7-4-12-33-22)31(25)18-5-2-1-3-6-18/h1-12,14,32H,15H2.

What are the key properties of 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile?

2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile has a molecular weight of 517.64 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile is sourced from PubChem (CID 2082605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).