3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide

C23H18BrN3O4S — CID 90484802

About 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide

3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90484802) has the molecular formula C23H18BrN3O4S and a molecular weight of 512.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
• PubChem CID: 90484802
• Molecular Formula: C23H18BrN3O4S
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.02
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide
• SMILES: Br.O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C23H17N3O4S.BrH/c27-26(28)19-9-7-17(8-10-19)20-14-31-23(24-18-4-2-1-3-5-18)25(20)13-16-6-11-21-22(12-16)30-15-29-21;/h1-12,14H,13,15H2;1H/b24-23-
• InChIKey: KVIDTHAZHWICAL-DCXSSQDFSA-N
• XLogP: 5.71
• TPSA: 78.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', '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 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide (CID 90484802) is 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide is Br.O=[N+]([O-])c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?

The InChIKey is KVIDTHAZHWICAL-DCXSSQDFSA-N. The full InChI is InChI=1S/C23H17N3O4S.BrH/c27-26(28)19-9-7-17(8-10-19)20-14-31-23(24-18-4-2-1-3-5-18)25(20)13-16-6-11-21-22(12-16)30-15-29-21;/h1-12,14H,13,15H2;1H/b24-23-;.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide?

3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 512.39 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-nitrophenyl)-N-phenyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90484802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).