methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate

C25H25N5O5S2 — CID 43942020

About methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43942020) has the molecular formula C25H25N5O5S2 and a molecular weight of 539.64 g/mol. Its IUPAC name is methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43942020
• Molecular Formula: C25H25N5O5S2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.13
• IUPAC Name: methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C)cc(C)c21
• InChI: InChI=1S/C25H25N5O5S2/c1-17-14-18(2)23-21(15-17)36-25(30(23)16-22(31)35-3)28-24(32)19-6-8-20(9-7-19)37(33,34)29(12-4-10-26)13-5-11-27/h6-9,14-15H,4-5,12-13,16H2,1-3H3/b28-25-
• InChIKey: ZMHJYDNVYBFWDJ-FVDSYPCUSA-N
• XLogP: 3.05
• TPSA: 145.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.05
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-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 43942020) is methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C)cc(C)c21.

What is the InChIKey of methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is ZMHJYDNVYBFWDJ-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H25N5O5S2/c1-17-14-18(2)23-21(15-17)36-25(30(23)16-22(31)35-3)28-24(32)19-6-8-20(9-7-19)37(33,34)29(12-4-10-26)13-5-11-27/h6-9,14-15H,4-5,12-13,16H2,1-3H3/b28-25-.

What are the key properties of methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 539.64 g/mol, XLogP of 3.05, 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-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43942020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).