3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

C24H22N4O5S3 — CID 121042558

About 3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide

3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121042558) has the molecular formula C24H22N4O5S3 and a molecular weight of 542.66 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 121042558
• Molecular Formula: C24H22N4O5S3
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.08
• IUPAC Name: 3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C24H22N4O5S3/c1-3-13-28-21-12-11-20(35(25,30)31)15-22(21)34-24(28)26-23(29)17-5-4-6-18(14-17)27-36(32,33)19-9-7-16(2)8-10-19/h3-12,14-15,27H,1,13H2,2H3,(H2,25,30,31)/b26-24-
• InChIKey: MFPCOMRYNWBNAQ-LCUIJRPUSA-N
• XLogP: 3.39
• TPSA: 140.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121042558) is 3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is MFPCOMRYNWBNAQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H22N4O5S3/c1-3-13-28-21-12-11-20(35(25,30)31)15-22(21)34-24(28)26-23(29)17-5-4-6-18(14-17)27-36(32,33)19-9-7-16(2)8-10-19/h3-12,14-15,27H,1,13H2,2H3,(H2,25,30,31)/b26-24-.

What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?

3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 542.66 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121042558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).