4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide

C24H30ClN3O4S2 — CID 41203375

About 4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide

4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41203375) has the molecular formula C24H30ClN3O4S2 and a molecular weight of 524.11 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 41203375
• Molecular Formula: C24H30ClN3O4S2
• Molecular Weight: 524.11 g/mol
• Exact Mass: 523.14
• IUPAC Name: 4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(C)c3n2CCOCC)cc1
• InChI: InChI=1S/C24H30ClN3O4S2/c1-5-7-14-27(4)34(30,31)19-10-8-18(9-11-19)23(29)26-24-28(15-16-32-6-2)22-17(3)20(25)12-13-21(22)33-24/h8-13H,5-7,14-16H2,1-4H3/b26-24-
• InChIKey: JKDVUGCJXHVZQZ-LCUIJRPUSA-N
• XLogP: 4.86
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.11
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide (CID 41203375) is 4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(C)c3n2CCOCC)cc1.

What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is JKDVUGCJXHVZQZ-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H30ClN3O4S2/c1-5-7-14-27(4)34(30,31)19-10-8-18(9-11-19)23(29)26-24-28(15-16-32-6-2)22-17(3)20(25)12-13-21(22)33-24/h8-13H,5-7,14-16H2,1-4H3/b26-24-.

What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide?

4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 524.11 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41203375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).