4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid

C12H11FN2O3S — CID 107016499

IUPAC4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
SMILESCCCc1nsc(Oc2cc(F)ccc2C(=O)O)n1
InChIInChI=1S/C12H11FN2O3S/c1-2-3-10-14-12(19-15-10)18-9-6-7(13)4-5-8(9)11(16)17/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyVXAWPZAFQPDCCK-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.12
Rot. Bonds5

About 4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid

4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid (PubChem CID 107016499) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
PubChem CID107016499
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
SMILESCCCc1nsc(Oc2cc(F)ccc2C(=O)O)n1
InChIInChI=1S/C12H11FN2O3S/c1-2-3-10-14-12(19-15-10)18-9-6-7(13)4-5-8(9)11(16)17/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyVXAWPZAFQPDCCK-UHFFFAOYSA-N
XLogP3.12
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-fluorobenzoic acid
CID 107016611
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-5-methylbenzoic acid
CID 65274789
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]-2-methylbenzoic acid
CID 82830818
4-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]thiophene-2-carboxylic acid
CID 66436276
methyl 4-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoate
CID 65274735
4-methoxy-2-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 65273154
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 65274619
2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzoic acid
CID 65275406
5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)oxy]benzoic acid
CID 115298178
4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]benzoic acid
CID 107014172
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)oxy]-4-chlorobenzoic acid
CID 65274956
4-fluoro-2-(fluoromethoxy)benzoic acid
CID 175294892

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid (CID 107016499) is 4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid is CCCc1nsc(Oc2cc(F)ccc2C(=O)O)n1.
What is the InChIKey of 4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid?
The InChIKey is VXAWPZAFQPDCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-2-3-10-14-12(19-15-10)18-9-6-7(13)4-5-8(9)11(16)17/h4-6H,2-3H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid?
4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid is sourced from PubChem (CID 107016499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).