4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C25H25N5O5S2 — CID 43979245

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43979245) has the molecular formula C25H25N5O5S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43979245
• Molecular Formula: C25H25N5O5S2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.13
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-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(OC)c(OC)cc21
• InChI: InChI=1S/C25H25N5O5S2/c1-4-13-30-20-16-21(34-2)22(35-3)17-23(20)36-25(30)28-24(31)18-7-9-19(10-8-18)37(32,33)29(14-5-11-26)15-6-12-27/h4,7-10,16-17H,1,5-6,13-15H2,2-3H3/b28-25-
• InChIKey: YQLJVIMCHRZLRS-FVDSYPCUSA-N
• XLogP: 3.47
• TPSA: 137.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43979245) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-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(OC)c(OC)cc21.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is YQLJVIMCHRZLRS-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H25N5O5S2/c1-4-13-30-20-16-21(34-2)22(35-3)17-23(20)36-25(30)28-24(31)18-7-9-19(10-8-18)37(32,33)29(14-5-11-26)15-6-12-27/h4,7-10,16-17H,1,5-6,13-15H2,2-3H3/b28-25-.

What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 539.64 g/mol, XLogP of 3.47, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43979245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).