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

C27H35N3O4S2 — CID 43944011

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43944011) has the molecular formula C27H35N3O4S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43944011
• Molecular Formula: C27H35N3O4S2
• Molecular Weight: 529.73 g/mol
• Exact Mass: 529.21
• IUPAC Name: 4-[bis(2-methylpropyl)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(CC(C)C)CC(C)C)cc2)sc2cccc(OCC)c21
• InChI: InChI=1S/C27H35N3O4S2/c1-7-16-30-25-23(34-8-2)10-9-11-24(25)35-27(30)28-26(31)21-12-14-22(15-13-21)36(32,33)29(17-19(3)4)18-20(5)6/h7,9-15,19-20H,1,8,16-18H2,2-6H3/b28-27-
• InChIKey: SOLMLBHNAOWDGR-DQSJHHFOSA-N
• XLogP: 5.33
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.73
LogP ≤ 5	5.33
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-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43944011) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[bis(2-methylpropyl)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(CC(C)C)CC(C)C)cc2)sc2cccc(OCC)c21.

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

The InChIKey is SOLMLBHNAOWDGR-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H35N3O4S2/c1-7-16-30-25-23(34-8-2)10-9-11-24(25)35-27(30)28-26(31)21-12-14-22(15-13-21)36(32,33)29(17-19(3)4)18-20(5)6/h7,9-15,19-20H,1,8,16-18H2,2-6H3/b28-27-.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 529.73 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43944011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).