N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C27H25BrN4O3S2 — CID 44941471

About N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 44941471) has the molecular formula C27H25BrN4O3S2 and a molecular weight of 597.56 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 44941471
• Molecular Formula: C27H25BrN4O3S2
• Molecular Weight: 597.56 g/mol
• Exact Mass: 596.06
• IUPAC Name: N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C27H25BrN4O3S2/c1-19-7-5-6-16-31(19)37(34,35)23-13-10-21(11-14-23)26(33)32(29-18-20-8-3-2-4-9-20)27-30-24-15-12-22(28)17-25(24)36-27/h2-4,8-15,17-19H,5-7,16H2,1H3/b29-18+
• InChIKey: OABFVRCQYULGPR-RDRPBHBLSA-N
• XLogP: 6.30
• TPSA: 82.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 44941471) is N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

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

The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccccc2)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is OABFVRCQYULGPR-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H25BrN4O3S2/c1-19-7-5-6-16-31(19)37(34,35)23-13-10-21(11-14-23)26(33)32(29-18-20-8-3-2-4-9-20)27-30-24-15-12-22(28)17-25(24)36-27/h2-4,8-15,17-19H,5-7,16H2,1H3/b29-18+.

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

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 597.56 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 44941471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).