N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide

C27H21BrN6O3S2 — CID 44941441

About N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide

N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44941441) has the molecular formula C27H21BrN6O3S2 and a molecular weight of 621.54 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 44941441
• Molecular Formula: C27H21BrN6O3S2
• Molecular Weight: 621.54 g/mol
• Exact Mass: 620.03
• IUPAC Name: N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide
• SMILES: N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C27H21BrN6O3S2/c28-22-10-13-24-25(18-22)38-27(32-24)34(31-19-20-6-2-1-3-7-20)26(35)21-8-11-23(12-9-21)39(36,37)33(16-4-14-29)17-5-15-30/h1-3,6-13,18-19H,4-5,16-17H2/b31-19+
• InChIKey: IBULFZBRLAPRSR-ZCTHSVRISA-N
• XLogP: 5.56
• TPSA: 130.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.54
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide (CID 44941441) is N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is IBULFZBRLAPRSR-ZCTHSVRISA-N. The full InChI is InChI=1S/C27H21BrN6O3S2/c28-22-10-13-24-25(18-22)38-27(32-24)34(31-19-20-6-2-1-3-7-20)26(35)21-8-11-23(12-9-21)39(36,37)33(16-4-14-29)17-5-15-30/h1-3,6-13,18-19H,4-5,16-17H2/b31-19+.

What are the key properties of N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide?

N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 621.54 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-benzylideneamino]-4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44941441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).