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

C11H7F3N2O2S3 — CID 115383761

IUPAC4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
SMILESCSc1nnc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)s1
InChIInChI=1S/C11H7F3N2O2S3/c1-19-9-15-16-10(21-9)20-5-2-3-6(8(17)18)7(4-5)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyBGBOQXWWSFQVND-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.13
Rot. Bonds4

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

4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 115383761) has the molecular formula C11H7F3N2O2S3 and a molecular weight of 352.38 g/mol. Its IUPAC name is 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
PubChem CID115383761
Molecular FormulaC11H7F3N2O2S3
Molecular Weight352.38 g/mol
Exact Mass351.96
IUPAC Name4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
SMILESCSc1nnc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)s1
InChIInChI=1S/C11H7F3N2O2S3/c1-19-9-15-16-10(21-9)20-5-2-3-6(8(17)18)7(4-5)11(12,13)14/h2-4H,1H3,(H,17,18)
InChIKeyBGBOQXWWSFQVND-UHFFFAOYSA-N
XLogP4.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 63515253
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4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
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4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
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4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid
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1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]propan-1-one
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2-methyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115382740
4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzoic acid
CID 62701448
1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone
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4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid (CID 115383761) is 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid is CSc1nnc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)s1.
What is the InChIKey of 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is BGBOQXWWSFQVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S3/c1-19-9-15-16-10(21-9)20-5-2-3-6(8(17)18)7(4-5)11(12,13)14/h2-4H,1H3,(H,17,18).
What are the key properties of 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 352.38 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 115383761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).