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

C24H24N6O7S3 — CID 43983621

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

methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (PubChem CID 43983621) has the molecular formula C24H24N6O7S3 and a molecular weight of 604.69 g/mol. Its IUPAC name is methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
• PubChem CID: 43983621
• Molecular Formula: C24H24N6O7S3
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.09
• IUPAC Name: methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
• SMILES: COC(=O)CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C24H24N6O7S3/c1-37-22(31)10-15-30-20-9-8-19(39(27,33)34)16-21(20)38-24(30)28-23(32)17-4-6-18(7-5-17)40(35,36)29(13-2-11-25)14-3-12-26/h4-9,16H,2-3,10,13-15H2,1H3,(H2,27,33,34)/b28-24-
• InChIKey: MHNGIBDWLPNOTJ-COOPMVRXSA-N
• XLogP: 1.47
• TPSA: 205.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (CID 43983621) is methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

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

The canonical SMILES for methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(S(N)(=O)=O)ccc21.

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

The InChIKey is MHNGIBDWLPNOTJ-COOPMVRXSA-N. The full InChI is InChI=1S/C24H24N6O7S3/c1-37-22(31)10-15-30-20-9-8-19(39(27,33)34)16-21(20)38-24(30)28-23(32)17-4-6-18(7-5-17)40(35,36)29(13-2-11-25)14-3-12-26/h4-9,16H,2-3,10,13-15H2,1H3,(H2,27,33,34)/b28-24-.

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

methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 604.69 g/mol, XLogP of 1.47, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43983621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).