4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide

C21H22N4O5S3 — CID 41364419

About 4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide

4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41364419) has the molecular formula C21H22N4O5S3 and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 41364419
• Molecular Formula: C21H22N4O5S3
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.08
• IUPAC Name: 4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CSCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C21H22N4O5S3/c1-23(15-5-6-15)33(29,30)17-8-3-14(4-9-17)20(26)22-21-24(11-12-31-2)18-10-7-16(25(27)28)13-19(18)32-21/h3-4,7-10,13,15H,5-6,11-12H2,1-2H3/b22-21-
• InChIKey: VQACUAZEBWRNQX-DQRAZIAOSA-N
• XLogP: 3.50
• TPSA: 114.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide (CID 41364419) is 4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide is CSCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is VQACUAZEBWRNQX-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N4O5S3/c1-23(15-5-6-15)33(29,30)17-8-3-14(4-9-17)20(26)22-21-24(11-12-31-2)18-10-7-16(25(27)28)13-19(18)32-21/h3-4,7-10,13,15H,5-6,11-12H2,1-2H3/b22-21-.

What are the key properties of 4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?

4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 506.63 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41364419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).