4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C24H18N4O5S2 — CID 16851980

About 4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16851980) has the molecular formula C24H18N4O5S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 16851980
• Molecular Formula: C24H18N4O5S2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.07
• IUPAC Name: 4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C24H18N4O5S2/c1-3-15-27-21-16-19(28(30)31)11-14-22(21)34-24(27)25-23(29)17-9-12-20(13-10-17)35(32,33)26(2)18-7-5-4-6-8-18/h1,4-14,16H,15H2,2H3/b25-24-
• InChIKey: LJZZNDAIRGMHFS-IZHYLOQSSA-N
• XLogP: 3.81
• TPSA: 114.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 16851980) is 4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2ccc([N+](=O)[O-])cc21.

What is the InChIKey of 4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is LJZZNDAIRGMHFS-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H18N4O5S2/c1-3-15-27-21-16-19(28(30)31)11-14-22(21)34-24(27)25-23(29)17-9-12-20(13-10-17)35(32,33)26(2)18-7-5-4-6-8-18/h1,4-14,16H,15H2,2H3/b25-24-.

What are the key properties of 4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 506.57 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[methyl(phenyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16851980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).