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

C23H20FN5O3S2 — CID 3290198

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3290198) has the molecular formula C23H20FN5O3S2 and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 3290198
• Molecular Formula: C23H20FN5O3S2
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.10
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-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)sc2cccc(F)c21
• InChI: InChI=1S/C23H20FN5O3S2/c1-2-14-29-21-19(24)6-3-7-20(21)33-23(29)27-22(30)17-8-10-18(11-9-17)34(31,32)28(15-4-12-25)16-5-13-26/h2-3,6-11H,1,4-5,14-16H2/b27-23-
• InChIKey: LQLJNDSBJVMXRT-VYIQYICTSA-N
• XLogP: 3.59
• TPSA: 119.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3290198) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-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)sc2cccc(F)c21.

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

The InChIKey is LQLJNDSBJVMXRT-VYIQYICTSA-N. The full InChI is InChI=1S/C23H20FN5O3S2/c1-2-14-29-21-19(24)6-3-7-20(21)33-23(29)27-22(30)17-8-10-18(11-9-17)34(31,32)28(15-4-12-25)16-5-13-26/h2-3,6-11H,1,4-5,14-16H2/b27-23-.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 497.58 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3290198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).