4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine

C27H24N6O3S — CID 162668235

About 4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine

4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 162668235) has the molecular formula C27H24N6O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 162668235
• Molecular Formula: C27H24N6O3S
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.16
• IUPAC Name: 4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
• SMILES: COc1ccc(-c2csc(N/N=C/c3ccc(OCc4cn(-c5ccc(OC)cc5)nn4)cc3)n2)cc1
• InChI: InChI=1S/C27H24N6O3S/c1-34-23-11-5-20(6-12-23)26-18-37-27(29-26)31-28-15-19-3-9-25(10-4-19)36-17-21-16-33(32-30-21)22-7-13-24(35-2)14-8-22/h3-16,18H,17H2,1-2H3,(H,29,31)/b28-15+
• InChIKey: LFPJJRCIBYCSPY-RWPZCVJISA-N
• XLogP: 5.43
• TPSA: 95.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?

The IUPAC name of 4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 162668235) is 4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?

The canonical SMILES for 4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine is COc1ccc(-c2csc(N/N=C/c3ccc(OCc4cn(-c5ccc(OC)cc5)nn4)cc3)n2)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?

The InChIKey is LFPJJRCIBYCSPY-RWPZCVJISA-N. The full InChI is InChI=1S/C27H24N6O3S/c1-34-23-11-5-20(6-12-23)26-18-37-27(29-26)31-28-15-19-3-9-25(10-4-19)36-17-21-16-33(32-30-21)22-7-13-24(35-2)14-8-22/h3-16,18H,17H2,1-2H3,(H,29,31)/b28-15+.

What are the key properties of 4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?

4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 512.60 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 162668235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).