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

C23H22FN5O4S2 — CID 4252342

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 4252342) has the molecular formula C23H22FN5O4S2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 4252342
• Molecular Formula: C23H22FN5O4S2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.11
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(F)c21
• InChI: InChI=1S/C23H22FN5O4S2/c1-33-16-15-29-21-19(24)5-2-6-20(21)34-23(29)27-22(30)17-7-9-18(10-8-17)35(31,32)28(13-3-11-25)14-4-12-26/h2,5-10H,3-4,13-16H2,1H3/b27-23-
• InChIKey: YHUKBIUNUSPTGT-VYIQYICTSA-N
• XLogP: 3.05
• TPSA: 128.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 4252342) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/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-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is YHUKBIUNUSPTGT-VYIQYICTSA-N. The full InChI is InChI=1S/C23H22FN5O4S2/c1-33-16-15-29-21-19(24)5-2-6-20(21)34-23(29)27-22(30)17-7-9-18(10-8-17)35(31,32)28(13-3-11-25)14-4-12-26/h2,5-10H,3-4,13-16H2,1H3/b27-23-.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 515.59 g/mol, XLogP of 3.05, 10 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-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 4252342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).