4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C26H27N5O6S3 — CID 44946110

About 4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44946110) has the molecular formula C26H27N5O6S3 and a molecular weight of 601.73 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• PubChem CID: 44946110
• Molecular Formula: C26H27N5O6S3
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.11
• IUPAC Name: 4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C26H27N5O6S3/c1-4-6-15-29(5-2)40(35,36)21-11-7-18(8-12-21)25(32)30(27-17-20-10-14-24(38-20)31(33)34)26-28-22-13-9-19(37-3)16-23(22)39-26/h7-14,16-17H,4-6,15H2,1-3H3/b27-17+
• InChIKey: HOHQUUZDVUAOIH-WPWMEQJKSA-N
• XLogP: 5.77
• TPSA: 135.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	5.77
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 4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44946110) is 4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

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

The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(OC)cc3s2)cc1.

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

The InChIKey is HOHQUUZDVUAOIH-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H27N5O6S3/c1-4-6-15-29(5-2)40(35,36)21-11-7-18(8-12-21)25(32)30(27-17-20-10-14-24(38-20)31(33)34)26-28-22-13-9-19(37-3)16-23(22)39-26/h7-14,16-17H,4-6,15H2,1-3H3/b27-17+.

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

4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 601.73 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44946110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).