methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate

C24H23N5O5S2 — CID 43942019

About methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942019) has the molecular formula C24H23N5O5S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942019
• Molecular Formula: C24H23N5O5S2
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.11
• IUPAC Name: methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(C)c21
• InChI: InChI=1S/C24H23N5O5S2/c1-17-6-3-7-20-22(17)29(16-21(30)34-2)24(35-20)27-23(31)18-8-10-19(11-9-18)36(32,33)28(14-4-12-25)15-5-13-26/h3,6-11H,4-5,14-16H2,1-2H3/b27-24-
• InChIKey: XYQSWNPWBDSVSR-PNHLSOANSA-N
• XLogP: 2.74
• TPSA: 145.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate (CID 43942019) is methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(C)c21.

What is the InChIKey of methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is XYQSWNPWBDSVSR-PNHLSOANSA-N. The full InChI is InChI=1S/C24H23N5O5S2/c1-17-6-3-7-20-22(17)29(16-21(30)34-2)24(35-20)27-23(31)18-8-10-19(11-9-18)36(32,33)28(14-4-12-25)15-5-13-26/h3,6-11H,4-5,14-16H2,1-2H3/b27-24-.

What are the key properties of methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 525.61 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).