(Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine

C24H19N3O2S — CID 6017220

About (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine

(Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine (PubChem CID 6017220) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine
• PubChem CID: 6017220
• Molecular Formula: C24H19N3O2S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.12
• IUPAC Name: (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine
• SMILES: Cc1ccc(-c2cs/c(=N/N=C\c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1
• InChI: InChI=1S/C24H19N3O2S/c1-17-7-10-19(11-8-17)21-15-30-24(27(21)20-5-3-2-4-6-20)26-25-14-18-9-12-22-23(13-18)29-16-28-22/h2-15H,16H2,1H3/b25-14-,26-24+
• InChIKey: AYHWCRGGRWJGMP-UNFWNIGZSA-N
• XLogP: 5.18
• TPSA: 48.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'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 (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine?

The IUPAC name of (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine (CID 6017220) is (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine.

What is the SMILES notation for (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine?

The canonical SMILES for (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine is Cc1ccc(-c2cs/c(=N/N=C\c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1.

What is the InChIKey of (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine?

The InChIKey is AYHWCRGGRWJGMP-UNFWNIGZSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-17-7-10-19(11-8-17)21-15-30-24(27(21)20-5-3-2-4-6-20)26-25-14-18-9-12-22-23(13-18)29-16-28-22/h2-15H,16H2,1H3/b25-14-,26-24+.

What are the key properties of (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine?

(Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine has a molecular weight of 413.50 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 6017220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).