4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C25H25N5O4S2 — CID 5049721

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 5049721) has the molecular formula C25H25N5O4S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 5049721
• Molecular Formula: C25H25N5O4S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.13
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(OCC)ccc21
• InChI: InChI=1S/C25H25N5O4S2/c1-3-15-30-22-12-9-20(34-4-2)18-23(22)35-25(30)28-24(31)19-7-10-21(11-8-19)36(32,33)29(16-5-13-26)17-6-14-27/h3,7-12,18H,1,4-6,15-17H2,2H3/b28-25-
• InChIKey: UPSCDAZZRQQEGY-FVDSYPCUSA-N
• XLogP: 3.85
• TPSA: 128.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 5049721) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(OCC)ccc21.

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

The InChIKey is UPSCDAZZRQQEGY-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H25N5O4S2/c1-3-15-30-22-12-9-20(34-4-2)18-23(22)35-25(30)28-24(31)19-7-10-21(11-8-19)36(32,33)29(16-5-13-26)17-6-14-27/h3,7-12,18H,1,4-6,15-17H2,2H3/b28-25-.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 523.64 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5049721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).