3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

C21H15F3N2O7S2 — CID 167476721

About 3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid

3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 167476721) has the molecular formula C21H15F3N2O7S2 and a molecular weight of 528.49 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
• PubChem CID: 167476721
• Molecular Formula: C21H15F3N2O7S2
• Molecular Weight: 528.49 g/mol
• Exact Mass: 528.03
• IUPAC Name: 3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
• SMILES: COc1ccc(OC(F)(F)F)cc1C#Cc1nc(S(=O)(=O)Nc2ccc(C(=O)O)cc2OC)cs1
• InChI: InChI=1S/C21H15F3N2O7S2/c1-31-16-7-5-14(33-21(22,23)24)9-12(16)4-8-18-25-19(11-34-18)35(29,30)26-15-6-3-13(20(27)28)10-17(15)32-2/h3,5-7,9-11,26H,1-2H3,(H,27,28)
• InChIKey: BYYQGYJFOGOGAP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.49
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 167476721) is 3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

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

The canonical SMILES for 3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is COc1ccc(OC(F)(F)F)cc1C#Cc1nc(S(=O)(=O)Nc2ccc(C(=O)O)cc2OC)cs1.

What is the InChIKey of 3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?

The InChIKey is BYYQGYJFOGOGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O7S2/c1-31-16-7-5-14(33-21(22,23)24)9-12(16)4-8-18-25-19(11-34-18)35(29,30)26-15-6-3-13(20(27)28)10-17(15)32-2/h3,5-7,9-11,26H,1-2H3,(H,27,28).

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

3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 528.49 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[2-[2-[2-methoxy-5-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167476721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).