N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine

C27H22F2N4O2S — CID 23819153

About N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine

N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine (PubChem CID 23819153) has the molecular formula C27H22F2N4O2S and a molecular weight of 504.56 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine
• PubChem CID: 23819153
• Molecular Formula: C27H22F2N4O2S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.14
• IUPAC Name: N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccc(F)cc3F)n2N=C2CCC(c3ccccc3)CC2)c1
• InChI: InChI=1S/C27H22F2N4O2S/c28-21-11-14-25(24(29)16-21)30-27-32(26(17-36-27)20-7-4-8-23(15-20)33(34)35)31-22-12-9-19(10-13-22)18-5-2-1-3-6-18/h1-8,11,14-17,19H,9-10,12-13H2/b30-27-,31-22-
• InChIKey: BBYTUIFRDMISPY-ZQLHPYLPSA-N
• XLogP: 7.20
• TPSA: 72.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine?

The IUPAC name of N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine (CID 23819153) is N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine.

What is the SMILES notation for N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine?

The canonical SMILES for N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine is O=[N+]([O-])c1cccc(-c2cs/c(=N\c3ccc(F)cc3F)n2N=C2CCC(c3ccccc3)CC2)c1.

What is the InChIKey of N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine?

The InChIKey is BBYTUIFRDMISPY-ZQLHPYLPSA-N. The full InChI is InChI=1S/C27H22F2N4O2S/c28-21-11-14-25(24(29)16-21)30-27-32(26(17-36-27)20-7-4-8-23(15-20)33(34)35)31-22-12-9-19(10-13-22)18-5-2-1-3-6-18/h1-8,11,14-17,19H,9-10,12-13H2/b30-27-,31-22-.

What are the key properties of N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine?

N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine has a molecular weight of 504.56 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-4-(3-nitrophenyl)-3-[(4-phenylcyclohexylidene)amino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23819153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).