2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile

C27H21FN4O2S2 — CID 75138370

About 2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile

2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile (PubChem CID 75138370) has the molecular formula C27H21FN4O2S2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile
• PubChem CID: 75138370
• Molecular Formula: C27H21FN4O2S2
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.11
• IUPAC Name: 2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile
• SMILES: N#CC(C(=O)N1CCN(C(=O)c2cccs2)CC1)=C1SC=C(c2ccccc2)N1c1ccc(F)cc1
• InChI: InChI=1S/C27H21FN4O2S2/c28-20-8-10-21(11-9-20)32-23(19-5-2-1-3-6-19)18-36-27(32)22(17-29)25(33)30-12-14-31(15-13-30)26(34)24-7-4-16-35-24/h1-11,16,18H,12-15H2
• InChIKey: WAEAYTVOVSBELF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 67.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile?

The IUPAC name of 2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile (CID 75138370) is 2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile.

What is the SMILES notation for 2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile?

The canonical SMILES for 2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile is N#CC(C(=O)N1CCN(C(=O)c2cccs2)CC1)=C1SC=C(c2ccccc2)N1c1ccc(F)cc1.

What is the InChIKey of 2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile?

The InChIKey is WAEAYTVOVSBELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2S2/c28-20-8-10-21(11-9-20)32-23(19-5-2-1-3-6-19)18-36-27(32)22(17-29)25(33)30-12-14-31(15-13-30)26(34)24-7-4-16-35-24/h1-11,16,18H,12-15H2.

What are the key properties of 2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile?

2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile has a molecular weight of 516.62 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluorophenyl)-4-phenyl-1,3-thiazol-2-ylidene]-3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 75138370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).