(E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine

C29H29F3N6OS — CID 172922580

About (E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine

(E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine (PubChem CID 172922580) has the molecular formula C29H29F3N6OS and a molecular weight of 566.65 g/mol. Its IUPAC name is (E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine.

Molecular Properties

• Compound Name: (E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine
• PubChem CID: 172922580
• Molecular Formula: C29H29F3N6OS
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.21
• IUPAC Name: (E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine
• SMILES: Cc1cccc(C)c1N1CCCCC/S1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C29H29F3N6OS/c1-21-7-6-8-22(2)27(21)38-17-4-3-5-18-40(38)36-34-19-23-9-11-24(12-10-23)28-33-20-37(35-28)25-13-15-26(16-14-25)39-29(30,31)32/h6-16,19-20H,3-5,17-18H2,1-2H3/b34-19+
• InChIKey: OFBHNEKLNTZVFJ-ALQBTCKLSA-N
• XLogP: 7.19
• TPSA: 67.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine?

The IUPAC name of (E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine (CID 172922580) is (E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine.

What is the SMILES notation for (E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine?

The canonical SMILES for (E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine is Cc1cccc(C)c1N1CCCCC/S1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine?

The InChIKey is OFBHNEKLNTZVFJ-ALQBTCKLSA-N. The full InChI is InChI=1S/C29H29F3N6OS/c1-21-7-6-8-22(2)27(21)38-17-4-3-5-18-40(38)36-34-19-23-9-11-24(12-10-23)28-33-20-37(35-28)25-13-15-26(16-14-25)39-29(30,31)32/h6-16,19-20H,3-5,17-18H2,1-2H3/b34-19+.

What are the key properties of (E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine?

(E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine has a molecular weight of 566.65 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(E)-[2-(2,6-dimethylphenyl)thiazepan-1-ylidene]amino]-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methanimine is sourced from PubChem (CID 172922580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).