4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

C21H17F2N5O3S2 — CID 5087246

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 5087246) has the molecular formula C21H17F2N5O3S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 5087246
• Molecular Formula: C21H17F2N5O3S2
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.07
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(F)cc(F)c21
• InChI: InChI=1S/C21H17F2N5O3S2/c1-27-19-17(23)12-15(22)13-18(19)32-21(27)26-20(29)14-4-6-16(7-5-14)33(30,31)28(10-2-8-24)11-3-9-25/h4-7,12-13H,2-3,10-11H2,1H3/b26-21-
• InChIKey: OGIRKGUJIJIFJX-QLYXXIJNSA-N
• XLogP: 3.08
• TPSA: 119.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 5087246) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(F)cc(F)c21.

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

The InChIKey is OGIRKGUJIJIFJX-QLYXXIJNSA-N. The full InChI is InChI=1S/C21H17F2N5O3S2/c1-27-19-17(23)12-15(22)13-18(19)32-21(27)26-20(29)14-4-6-16(7-5-14)33(30,31)28(10-2-8-24)11-3-9-25/h4-7,12-13H,2-3,10-11H2,1H3/b26-21-.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 489.53 g/mol, XLogP of 3.08, 7 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-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 5087246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).