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

C20H13F3N2O5S2 — CID 167475765

IUPAC3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(C#Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C20H13F3N2O5S2/c1-30-16-10-13(19(26)27)6-8-15(16)25-32(28,29)18-11-31-17(24-18)9-7-12-4-2-3-5-14(12)20(21,22)23/h2-6,8,10-11,25H,1H3,(H,26,27)
InChIKeyPICLVGVNHYGVHN-UHFFFAOYSA-N
MW482.46 g/mol
LogP4.07
Rot. Bonds5

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

3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 167475765) has the molecular formula C20H13F3N2O5S2 and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
PubChem CID167475765
Molecular FormulaC20H13F3N2O5S2
Molecular Weight482.46 g/mol
Exact Mass482.02
IUPAC Name3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(C#Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C20H13F3N2O5S2/c1-30-16-10-13(19(26)27)6-8-15(16)25-32(28,29)18-11-31-17(24-18)9-7-12-4-2-3-5-14(12)20(21,22)23/h2-6,8,10-11,25H,1H3,(H,26,27)
InChIKeyPICLVGVNHYGVHN-UHFFFAOYSA-N
XLogP4.07
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 167475765) is 3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is COc1cc(C(=O)O)ccc1NS(=O)(=O)c1csc(C#Cc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is PICLVGVNHYGVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O5S2/c1-30-16-10-13(19(26)27)6-8-15(16)25-32(28,29)18-11-31-17(24-18)9-7-12-4-2-3-5-14(12)20(21,22)23/h2-6,8,10-11,25H,1H3,(H,26,27).
What are the key properties of 3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 482.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167475765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).