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

C27H27N3O3S2 — CID 43944566

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

4-[benzyl(ethyl)sulfamoyl]-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43944566) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43944566
• Molecular Formula: C27H27N3O3S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.15
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2cccc(C)c21
• InChI: InChI=1S/C27H27N3O3S2/c1-4-18-30-25-20(3)10-9-13-24(25)34-27(30)28-26(31)22-14-16-23(17-15-22)35(32,33)29(5-2)19-21-11-7-6-8-12-21/h4,6-17H,1,5,18-19H2,2-3H3/b28-27-
• InChIKey: KPBHPIMGJXIIGY-DQSJHHFOSA-N
• XLogP: 5.15
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43944566) is 4-[benzyl(ethyl)sulfamoyl]-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

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

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

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

The InChIKey is KPBHPIMGJXIIGY-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-4-18-30-25-20(3)10-9-13-24(25)34-27(30)28-26(31)22-14-16-23(17-15-22)35(32,33)29(5-2)19-21-11-7-6-8-12-21/h4,6-17H,1,5,18-19H2,2-3H3/b28-27-.

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

4-[benzyl(ethyl)sulfamoyl]-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 505.67 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43944566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).