2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid

C11H7F3N2O2S2 — CID 107304572

IUPAC2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid
SMILESCc1ccc(Sc2nc(C(F)(F)F)ns2)cc1C(=O)O
InChIInChI=1S/C11H7F3N2O2S2/c1-5-2-3-6(4-7(5)8(17)18)19-10-15-9(16-20-10)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyFUYMBYPLEVJGEZ-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.71
Rot. Bonds3

About 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid

2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid (PubChem CID 107304572) has the molecular formula C11H7F3N2O2S2 and a molecular weight of 320.32 g/mol. Its IUPAC name is 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid
PubChem CID107304572
Molecular FormulaC11H7F3N2O2S2
Molecular Weight320.32 g/mol
Exact Mass319.99
IUPAC Name2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid
SMILESCc1ccc(Sc2nc(C(F)(F)F)ns2)cc1C(=O)O
InChIInChI=1S/C11H7F3N2O2S2/c1-5-2-3-6(4-7(5)8(17)18)19-10-15-9(16-20-10)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyFUYMBYPLEVJGEZ-UHFFFAOYSA-N
XLogP3.71
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylbenzoic acid
CID 81294447
5-(3,4-dimethylphenyl)sulfanyl-3-methyl-1,2,4-thiadiazole
CID 133424667
5-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
CID 107305803
3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
CID 107305796
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 115383761
5-(dimethylaminosulfanyl)-2-methylbenzoic acid
CID 162730846
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
CID 65271954
1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253
3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid
CID 107304548
2-methyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethylamino]sulfanylbenzoic acid
CID 143163130
5-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylbenzoic acid
CID 114574184

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid?
The IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid (CID 107304572) is 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid is Cc1ccc(Sc2nc(C(F)(F)F)ns2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid?
The InChIKey is FUYMBYPLEVJGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S2/c1-5-2-3-6(4-7(5)8(17)18)19-10-15-9(16-20-10)11(12,13)14/h2-4H,1H3,(H,17,18).
What are the key properties of 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid?
2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid has a molecular weight of 320.32 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]benzoic acid is sourced from PubChem (CID 107304572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).