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

C26H24BrN3O3S2 — CID 4106502

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

4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4106502) has the molecular formula C26H24BrN3O3S2 and a molecular weight of 570.53 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 4106502
• Molecular Formula: C26H24BrN3O3S2
• Molecular Weight: 570.53 g/mol
• Exact Mass: 569.04
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-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)sc2cc(Br)ccc21
• InChI: InChI=1S/C26H24BrN3O3S2/c1-3-16-30-23-15-12-21(27)17-24(23)34-26(30)28-25(31)20-10-13-22(14-11-20)35(32,33)29(4-2)18-19-8-6-5-7-9-19/h3,5-15,17H,1,4,16,18H2,2H3/b28-26-
• InChIKey: TZTFDHSTSZYVGA-SGEDCAFJSA-N
• XLogP: 5.60
• 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	570.53
LogP ≤ 5	5.60
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-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4106502) is 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-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)sc2cc(Br)ccc21.

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

The InChIKey is TZTFDHSTSZYVGA-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H24BrN3O3S2/c1-3-16-30-23-15-12-21(27)17-24(23)34-26(30)28-25(31)20-10-13-22(14-11-20)35(32,33)29(4-2)18-19-8-6-5-7-9-19/h3,5-15,17H,1,4,16,18H2,2H3/b28-26-.

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

4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 570.53 g/mol, XLogP of 5.60, 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-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4106502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).