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

C23H28N4O9S3 — CID 3528708

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

methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 3528708) has the molecular formula C23H28N4O9S3 and a molecular weight of 600.70 g/mol. Its IUPAC name is methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3528708
• Molecular Formula: C23H28N4O9S3
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.10
• IUPAC Name: methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
• SMILES: COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OC)cc1
• InChI: InChI=1S/C23H28N4O9S3/c1-34-12-10-26(11-13-35-2)39(32,33)17-6-4-16(5-7-17)22(29)25-23-27(15-21(28)36-3)19-9-8-18(38(24,30)31)14-20(19)37-23/h4-9,14H,10-13,15H2,1-3H3,(H2,24,30,31)/b25-23-
• InChIKey: UYRPFVBYWCFKRH-BZZOAKBMSA-N
• XLogP: 0.55
• TPSA: 176.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 3528708) is methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OC)cc1.

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

The InChIKey is UYRPFVBYWCFKRH-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H28N4O9S3/c1-34-12-10-26(11-13-35-2)39(32,33)17-6-4-16(5-7-17)22(29)25-23-27(15-21(28)36-3)19-9-8-18(38(24,30)31)14-20(19)37-23/h4-9,14H,10-13,15H2,1-3H3,(H2,24,30,31)/b25-23-.

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

methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 600.70 g/mol, XLogP of 0.55, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3528708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).