4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C25H24BrN5O7S3 — CID 44942476

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44942476) has the molecular formula C25H24BrN5O7S3 and a molecular weight of 682.60 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• PubChem CID: 44942476
• Molecular Formula: C25H24BrN5O7S3
• Molecular Weight: 682.60 g/mol
• Exact Mass: 681.00
• IUPAC Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• SMILES: COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C25H24BrN5O7S3/c1-37-13-11-29(12-14-38-2)41(35,36)20-7-3-17(4-8-20)24(32)30(27-16-19-6-10-23(39-19)31(33)34)25-28-21-9-5-18(26)15-22(21)40-25/h3-10,15-16H,11-14H2,1-2H3/b27-16+
• InChIKey: XCMYLEAAUGHHRI-JVWAILMASA-N
• XLogP: 4.99
• TPSA: 144.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44942476) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The InChIKey is XCMYLEAAUGHHRI-JVWAILMASA-N. The full InChI is InChI=1S/C25H24BrN5O7S3/c1-37-13-11-29(12-14-38-2)41(35,36)20-7-3-17(4-8-20)24(32)30(27-16-19-6-10-23(39-19)31(33)34)25-28-21-9-5-18(26)15-22(21)40-25/h3-10,15-16H,11-14H2,1-2H3/b27-16+.

What are the key properties of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 682.60 g/mol, XLogP of 4.99, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44942476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).