3-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine

C23H16BrN3O4S — CID 23829362

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

3-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23829362) has the molecular formula C23H16BrN3O4S and a molecular weight of 510.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23829362
• Molecular Formula: C23H16BrN3O4S
• Molecular Weight: 510.37 g/mol
• Exact Mass: 509.00
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: O=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(Br)cc2)n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H16BrN3O4S/c24-17-8-6-16(7-9-17)20-13-32-23(25-18-3-1-2-4-19(18)27(28)29)26(20)12-15-5-10-21-22(11-15)31-14-30-21/h1-11,13H,12,14H2/b25-23-
• InChIKey: ILXHTDKBVFCISD-BZZOAKBMSA-N
• XLogP: 5.90
• 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	510.37
LogP ≤ 5	5.90
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-bromophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23829362) is 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2ccc(Br)cc2)n1Cc1ccc2c(c1)OCO2.

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

The InChIKey is ILXHTDKBVFCISD-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H16BrN3O4S/c24-17-8-6-16(7-9-17)20-13-32-23(25-18-3-1-2-4-19(18)27(28)29)26(20)12-15-5-10-21-22(11-15)31-14-30-21/h1-11,13H,12,14H2/b25-23-.

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

3-(1,3-benzodioxol-5-ylmethyl)-4-(4-bromophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 510.37 g/mol, XLogP of 5.90, 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-bromophenyl)-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23829362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).