4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C25H27N5O3S2 — CID 41136784

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41136784) has the molecular formula C25H27N5O3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 41136784
• Molecular Formula: C25H27N5O3S2
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.16
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C25H27N5O3S2/c1-4-13-30-22-17-18(2)16-19(3)23(22)34-25(30)28-24(31)20-7-9-21(10-8-20)35(32,33)29(14-5-11-26)15-6-12-27/h7-10,16-17H,4-6,13-15H2,1-3H3/b28-25-
• InChIKey: CAABDDAPFFGTRU-FVDSYPCUSA-N
• XLogP: 4.29
• TPSA: 119.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	4.29
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-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 41136784) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c(C)cc(C)cc21.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is CAABDDAPFFGTRU-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H27N5O3S2/c1-4-13-30-22-17-18(2)16-19(3)23(22)34-25(30)28-24(31)20-7-9-21(10-8-20)35(32,33)29(14-5-11-26)15-6-12-27/h7-10,16-17H,4-6,13-15H2,1-3H3/b28-25-.

What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 509.66 g/mol, XLogP of 4.29, 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-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41136784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).