2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid

C26H21F3N2O6S2 — CID 58937200

About 2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid

2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid (PubChem CID 58937200) has the molecular formula C26H21F3N2O6S2 and a molecular weight of 578.59 g/mol. Its IUPAC name is 2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid
• PubChem CID: 58937200
• Molecular Formula: C26H21F3N2O6S2
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.08
• IUPAC Name: 2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(OCCc3csc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cc1C(=O)O
• InChI: InChI=1S/C26H21F3N2O6S2/c1-16-2-11-22(14-23(16)25(32)33)39(34,35)31-18-5-9-20(10-6-18)36-13-12-19-15-38-24(30-19)17-3-7-21(8-4-17)37-26(27,28)29/h2-11,14-15,31H,12-13H2,1H3,(H,32,33)
• InChIKey: PHLMZFZTEUVMGO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid (CID 58937200) is 2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid.

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

The canonical SMILES for 2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(OCCc3csc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cc1C(=O)O.

What is the InChIKey of 2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid?

The InChIKey is PHLMZFZTEUVMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O6S2/c1-16-2-11-22(14-23(16)25(32)33)39(34,35)31-18-5-9-20(10-6-18)36-13-12-19-15-38-24(30-19)17-3-7-21(8-4-17)37-26(27,28)29/h2-11,14-15,31H,12-13H2,1H3,(H,32,33).

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

2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid has a molecular weight of 578.59 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[[4-[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 58937200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).