5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid

C11H7F3N2O3S — CID 165342980

IUPAC5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid
SMILESCOc1ccc(-c2nnc(C(=O)O)s2)c(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O3S/c1-19-5-2-3-6(7(4-5)11(12,13)14)8-15-16-9(20-8)10(17)18/h2-4H,1H3,(H,17,18)
InChIKeyACFUNMKFKUQOSJ-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.93
Rot. Bonds3

About 5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid

5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid (PubChem CID 165342980) has the molecular formula C11H7F3N2O3S and a molecular weight of 304.25 g/mol. Its IUPAC name is 5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid
PubChem CID165342980
Molecular FormulaC11H7F3N2O3S
Molecular Weight304.25 g/mol
Exact Mass304.01
IUPAC Name5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid
SMILESCOc1ccc(-c2nnc(C(=O)O)s2)c(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O3S/c1-19-5-2-3-6(7(4-5)11(12,13)14)8-15-16-9(20-8)10(17)18/h2-4H,1H3,(H,17,18)
InChIKeyACFUNMKFKUQOSJ-UHFFFAOYSA-N
XLogP2.93
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-methoxynaphthalen-2-yl)-3-(trifluoromethyl)benzoic acid
CID 67974824
2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81303466
2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 106789844
methyl 6-[4-methoxy-2-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
CID 167450835
4-methoxy-2-(trifluoromethyl)aniline
CID 22601721
2-(4-methoxy-2-methylphenyl)-8-(trifluoromethyl)quinoline-4-carboxylic acid
CID 4041653
4-(2-bromo-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 131867410
1-[4-methoxy-2,6-bis(trifluoromethyl)phenyl]ethanone
CID 134640576
4-ethyl-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 104838429
[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamic acid
CID 66789606
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
3-(4-methoxy-2-methylphenyl)-4-methylbenzoic acid
CID 81476317

Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid?
The IUPAC name of 5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid (CID 165342980) is 5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid.
What is the SMILES notation for 5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid?
The canonical SMILES for 5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid is COc1ccc(-c2nnc(C(=O)O)s2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid?
The InChIKey is ACFUNMKFKUQOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3S/c1-19-5-2-3-6(7(4-5)11(12,13)14)8-15-16-9(20-8)10(17)18/h2-4H,1H3,(H,17,18).
What are the key properties of 5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid?
5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid has a molecular weight of 304.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,3,4-thiadiazole-2-carboxylic acid is sourced from PubChem (CID 165342980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).