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

C24H18N4O5S2 — CID 121042571

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

3-[(4-methylphenyl)sulfonylamino]-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121042571) has the molecular formula C24H18N4O5S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 3-[(4-methylphenyl)sulfonylamino]-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 121042571
• Molecular Formula: C24H18N4O5S2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.07
• IUPAC Name: 3-[(4-methylphenyl)sulfonylamino]-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C24H18N4O5S2/c1-3-13-27-21-12-9-19(28(30)31)15-22(21)34-24(27)25-23(29)17-5-4-6-18(14-17)26-35(32,33)20-10-7-16(2)8-11-20/h1,4-12,14-15,26H,13H2,2H3/b25-24-
• InChIKey: UVHZUCQDNYFDSI-IZHYLOQSSA-N
• XLogP: 4.09
• TPSA: 123.67 Ų
• H-Bond Donors: 1
• 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	4.09
H-Bond Donors ≤ 5	1
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 3-[(4-methylphenyl)sulfonylamino]-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121042571) is 3-[(4-methylphenyl)sulfonylamino]-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

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

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

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

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

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

3-[(4-methylphenyl)sulfonylamino]-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 506.57 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methylphenyl)sulfonylamino]-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121042571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).