4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid

C11H6F3NO2S2 — CID 55105766

IUPAC4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2nccs2)cc1C(F)(F)F
InChIInChI=1S/C11H6F3NO2S2/c12-11(13,14)8-5-6(1-2-7(8)9(16)17)19-10-15-3-4-18-10/h1-5H,(H,16,17)
InChIKeyBLLFXECPOYSOAU-UHFFFAOYSA-N
MW305.30 g/mol
LogP4.01
Rot. Bonds3

About 4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid

4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid (PubChem CID 55105766) has the molecular formula C11H6F3NO2S2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
PubChem CID55105766
Molecular FormulaC11H6F3NO2S2
Molecular Weight305.30 g/mol
Exact Mass304.98
IUPAC Name4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2nccs2)cc1C(F)(F)F
InChIInChI=1S/C11H6F3NO2S2/c12-11(13,14)8-5-6(1-2-7(8)9(16)17)19-10-15-3-4-18-10/h1-5H,(H,16,17)
InChIKeyBLLFXECPOYSOAU-UHFFFAOYSA-N
XLogP4.01
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid (CID 55105766) is 4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(Sc2nccs2)cc1C(F)(F)F.
What is the InChIKey of 4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is BLLFXECPOYSOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2S2/c12-11(13,14)8-5-6(1-2-7(8)9(16)17)19-10-15-3-4-18-10/h1-5H,(H,16,17).
What are the key properties of 4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid?
4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 305.30 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 55105766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).