(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine

C23H21ClN6OS2 — CID 43024419

About (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine

(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine (PubChem CID 43024419) has the molecular formula C23H21ClN6OS2 and a molecular weight of 497.05 g/mol. Its IUPAC name is (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine.

Molecular Properties

• Compound Name: (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine
• PubChem CID: 43024419
• Molecular Formula: C23H21ClN6OS2
• Molecular Weight: 497.05 g/mol
• Exact Mass: 496.09
• IUPAC Name: (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine
• SMILES: Clc1ccc(CSc2nncn2/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C23H21ClN6OS2/c24-19-8-6-17(7-9-19)15-32-23-28-25-16-30(23)26-14-20-21(18-4-2-1-3-5-18)27-22(33-20)29-10-12-31-13-11-29/h1-9,14,16H,10-13,15H2/b26-14+
• InChIKey: AWTHSGLPFVHARN-VULFUBBASA-N
• XLogP: 5.07
• TPSA: 68.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.05
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine?

The IUPAC name of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine (CID 43024419) is (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine.

What is the SMILES notation for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine?

The canonical SMILES for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine is Clc1ccc(CSc2nncn2/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1.

What is the InChIKey of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine?

The InChIKey is AWTHSGLPFVHARN-VULFUBBASA-N. The full InChI is InChI=1S/C23H21ClN6OS2/c24-19-8-6-17(7-9-19)15-32-23-28-25-16-30(23)26-14-20-21(18-4-2-1-3-5-18)27-22(33-20)29-10-12-31-13-11-29/h1-9,14,16H,10-13,15H2/b26-14+.

What are the key properties of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine?

(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine has a molecular weight of 497.05 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanimine is sourced from PubChem (CID 43024419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).