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

C16H11FN2O3S — CID 811317

IUPAC4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2nc(Cc3ccc(F)cc3)ns2)cc1
InChIInChI=1S/C16H11FN2O3S/c17-12-5-1-10(2-6-12)9-14-18-16(23-19-14)22-13-7-3-11(4-8-13)15(20)21/h1-8H,9H2,(H,20,21)
InChIKeyVUVWRNHEHIYRBH-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.76
Rot. Bonds5

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

4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid (PubChem CID 811317) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
PubChem CID811317
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC Name4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2nc(Cc3ccc(F)cc3)ns2)cc1
InChIInChI=1S/C16H11FN2O3S/c17-12-5-1-10(2-6-12)9-14-18-16(23-19-14)22-13-7-3-11(4-8-13)15(20)21/h1-8H,9H2,(H,20,21)
InChIKeyVUVWRNHEHIYRBH-UHFFFAOYSA-N
XLogP3.76
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
The IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid (CID 811317) is 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid is O=C(O)c1ccc(Oc2nc(Cc3ccc(F)cc3)ns2)cc1.
What is the InChIKey of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
The InChIKey is VUVWRNHEHIYRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c17-12-5-1-10(2-6-12)9-14-18-16(23-19-14)22-13-7-3-11(4-8-13)15(20)21/h1-8H,9H2,(H,20,21).
What are the key properties of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid?
4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid has a molecular weight of 330.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoic acid is sourced from PubChem (CID 811317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).