2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid

C23H20N2O4S2 — CID 58937151

About 2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid

2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 58937151) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid
• PubChem CID: 58937151
• Molecular Formula: C23H20N2O4S2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.09
• IUPAC Name: 2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid
• SMILES: Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(C)c(C)c(C(=O)O)c4)cc3)sc2c1
• InChI: InChI=1S/C23H20N2O4S2/c1-13-4-9-20-21(10-13)30-22(24-20)16-5-7-17(8-6-16)25-31(28,29)18-11-14(2)15(3)19(12-18)23(26)27/h4-12,25H,1-3H3,(H,26,27)
• InChIKey: VVDCCLLYWNWXHL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid?

The IUPAC name of 2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid (CID 58937151) is 2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid.

What is the SMILES notation for 2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid?

The canonical SMILES for 2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid is Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(C)c(C)c(C(=O)O)c4)cc3)sc2c1.

What is the InChIKey of 2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid?

The InChIKey is VVDCCLLYWNWXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S2/c1-13-4-9-20-21(10-13)30-22(24-20)16-5-7-17(8-6-16)25-31(28,29)18-11-14(2)15(3)19(12-18)23(26)27/h4-12,25H,1-3H3,(H,26,27).

What are the key properties of 2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid?

2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 452.56 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 58937151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).