3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C30H24FN3O2S — CID 23932673

About 3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23932673) has the molecular formula C30H24FN3O2S and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23932673
• Molecular Formula: C30H24FN3O2S
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.16
• IUPAC Name: 3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccccc3F)n2CCC(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H24FN3O2S/c31-27-13-7-8-14-28(27)32-30-33(29(21-37-30)24-15-17-25(18-16-24)34(35)36)20-19-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,21,26H,19-20H2/b32-30-
• InChIKey: XRAHPTQSVFUWPT-GCUVURNUSA-N
• XLogP: 7.72
• TPSA: 60.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23932673) is 3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccccc3F)n2CCC(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is XRAHPTQSVFUWPT-GCUVURNUSA-N. The full InChI is InChI=1S/C30H24FN3O2S/c31-27-13-7-8-14-28(27)32-30-33(29(21-37-30)24-15-17-25(18-16-24)34(35)36)20-19-26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,21,26H,19-20H2/b32-30-.

What are the key properties of 3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 509.61 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-diphenylpropyl)-N-(2-fluorophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23932673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).