4-[benzyl(methyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C27H27N3O4S2 — CID 43944555

About 4-[benzyl(methyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-[benzyl(methyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43944555) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(methyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43944555
• Molecular Formula: C27H27N3O4S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.14
• IUPAC Name: 4-[benzyl(methyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cccc(OCC)c21
• InChI: InChI=1S/C27H27N3O4S2/c1-4-18-30-25-23(34-5-2)12-9-13-24(25)35-27(30)28-26(31)21-14-16-22(17-15-21)36(32,33)29(3)19-20-10-7-6-8-11-20/h4,6-17H,1,5,18-19H2,2-3H3/b28-27-
• InChIKey: SNDLIXBYTCMKBF-DQSJHHFOSA-N
• XLogP: 4.85
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43944555) is 4-[benzyl(methyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cccc(OCC)c21.

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

The InChIKey is SNDLIXBYTCMKBF-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-4-18-30-25-23(34-5-2)12-9-13-24(25)35-27(30)28-26(31)21-14-16-22(17-15-21)36(32,33)29(3)19-20-10-7-6-8-11-20/h4,6-17H,1,5,18-19H2,2-3H3/b28-27-.

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

4-[benzyl(methyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 521.66 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(methyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43944555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).