N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

C25H23BrN4O4S3 — CID 44941988

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44941988) has the molecular formula C25H23BrN4O4S3 and a molecular weight of 619.59 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• PubChem CID: 44941988
• Molecular Formula: C25H23BrN4O4S3
• Molecular Weight: 619.59 g/mol
• Exact Mass: 618.01
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• SMILES: CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C25H23BrN4O4S3/c1-29(16-19-4-2-12-34-19)37(32,33)21-9-6-17(7-10-21)24(31)30(27-15-20-5-3-13-35-20)25-28-22-11-8-18(26)14-23(22)36-25/h3,5-11,13-15,19H,2,4,12,16H2,1H3/b27-15+
• InChIKey: FAMNVTMNSUDLFC-JFLMPSFJSA-N
• XLogP: 5.60
• TPSA: 92.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.59
LogP ≤ 5	5.60
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-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44941988) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

The InChIKey is FAMNVTMNSUDLFC-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H23BrN4O4S3/c1-29(16-19-4-2-12-34-19)37(32,33)21-9-6-17(7-10-21)24(31)30(27-15-20-5-3-13-35-20)25-28-22-11-8-18(26)14-23(22)36-25/h3,5-11,13-15,19H,2,4,12,16H2,1H3/b27-15+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 619.59 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44941988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).