N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C25H22BrN5O7S2 — CID 44942581

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 44942581) has the molecular formula C25H22BrN5O7S2 and a molecular weight of 648.52 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• PubChem CID: 44942581
• Molecular Formula: C25H22BrN5O7S2
• Molecular Weight: 648.52 g/mol
• Exact Mass: 647.01
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• SMILES: CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])o2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C25H22BrN5O7S2/c1-29(15-19-3-2-12-37-19)40(35,36)20-8-4-16(5-9-20)24(32)30(27-14-18-7-11-23(38-18)31(33)34)25-28-21-10-6-17(26)13-22(21)39-25/h4-11,13-14,19H,2-3,12,15H2,1H3/b27-14+
• InChIKey: RANUIXIWWRPVAR-MZJWZYIUSA-N
• XLogP: 5.04
• TPSA: 148.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.52
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 44942581) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])o2)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)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The InChIKey is RANUIXIWWRPVAR-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H22BrN5O7S2/c1-29(15-19-3-2-12-37-19)40(35,36)20-8-4-16(5-9-20)24(32)30(27-14-18-7-11-23(38-18)31(33)34)25-28-21-10-6-17(26)13-22(21)39-25/h4-11,13-14,19H,2-3,12,15H2,1H3/b27-14+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 648.52 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 10 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)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44942581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).