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

C25H27N5O6S2 — CID 43979248

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43979248) has the molecular formula C25H27N5O6S2 and a molecular weight of 557.65 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 43979248
• Molecular Formula: C25H27N5O6S2
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.14
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5,6-dimethoxy-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)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C25H27N5O6S2/c1-34-15-14-30-20-16-21(35-2)22(36-3)17-23(20)37-25(30)28-24(31)18-6-8-19(9-7-18)38(32,33)29(12-4-10-26)13-5-11-27/h6-9,16-17H,4-5,12-15H2,1-3H3/b28-25-
• InChIKey: LAMBPJIFVHBXSW-FVDSYPCUSA-N
• XLogP: 2.93
• TPSA: 147.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 43979248) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

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

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5,6-dimethoxy-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)sc2cc(OC)c(OC)cc21.

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

The InChIKey is LAMBPJIFVHBXSW-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H27N5O6S2/c1-34-15-14-30-20-16-21(35-2)22(36-3)17-23(20)37-25(30)28-24(31)18-6-8-19(9-7-18)38(32,33)29(12-4-10-26)13-5-11-27/h6-9,16-17H,4-5,12-15H2,1-3H3/b28-25-.

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 557.65 g/mol, XLogP of 2.93, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43979248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).