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

C21H18N4O5S2 — CID 16852062

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

4-[cyclopropyl(methyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16852062) has the molecular formula C21H18N4O5S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[cyclopropyl(methyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[cyclopropyl(methyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 16852062
• Molecular Formula: C21H18N4O5S2
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.07
• IUPAC Name: 4-[cyclopropyl(methyl)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)C3CC3)cc2)sc2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C21H18N4O5S2/c1-3-12-24-18-13-16(25(27)28)8-11-19(18)31-21(24)22-20(26)14-4-9-17(10-5-14)32(29,30)23(2)15-6-7-15/h1,4-5,8-11,13,15H,6-7,12H2,2H3/b22-21-
• InChIKey: GRNDIZGYZSDMLT-DQRAZIAOSA-N
• XLogP: 2.77
• TPSA: 114.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	2.77
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-[cyclopropyl(methyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 16852062) is 4-[cyclopropyl(methyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[cyclopropyl(methyl)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)C3CC3)cc2)sc2ccc([N+](=O)[O-])cc21.

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

The InChIKey is GRNDIZGYZSDMLT-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H18N4O5S2/c1-3-12-24-18-13-16(25(27)28)8-11-19(18)31-21(24)22-20(26)14-4-9-17(10-5-14)32(29,30)23(2)15-6-7-15/h1,4-5,8-11,13,15H,6-7,12H2,2H3/b22-21-.

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

4-[cyclopropyl(methyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 470.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl(methyl)sulfamoyl]-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16852062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).