4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C27H25N3O3S2 — CID 40997071

About 4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40997071) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 40997071
• Molecular Formula: C27H25N3O3S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.13
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(CC)ccc21
• InChI: InChI=1S/C27H25N3O3S2/c1-4-17-30-24-16-11-20(5-2)18-25(24)34-27(30)28-26(31)22-12-14-23(15-13-22)35(32,33)29(3)19-21-9-7-6-8-10-21/h1,6-16,18H,5,17,19H2,2-3H3/b28-27-
• InChIKey: RLTAPMZHTYSLNK-DQSJHHFOSA-N
• XLogP: 4.46
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40997071) is 4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(CC)ccc21.

What is the InChIKey of 4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is RLTAPMZHTYSLNK-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H25N3O3S2/c1-4-17-30-24-16-11-20(5-2)18-25(24)34-27(30)28-26(31)22-12-14-23(15-13-22)35(32,33)29(3)19-21-9-7-6-8-10-21/h1,6-16,18H,5,17,19H2,2-3H3/b28-27-.

What are the key properties of 4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 503.65 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40997071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).