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

C16H10FN2O3S- — CID 7412193

IUPAC4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoate
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)/p-1
InChIKeyVUVWRNHEHIYRBH-UHFFFAOYSA-M
MW329.33 g/mol
LogP2.42
Rot. Bonds5

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

4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoate (PubChem CID 7412193) has the molecular formula C16H10FN2O3S- and a molecular weight of 329.33 g/mol. Its IUPAC name is 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoate.

Molecular Properties

Compound Name4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoate
PubChem CID7412193
Molecular FormulaC16H10FN2O3S-
Molecular Weight329.33 g/mol
Exact Mass329.04
IUPAC Name4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoate
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)/p-1
InChIKeyVUVWRNHEHIYRBH-UHFFFAOYSA-M
XLogP2.42
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]benzoate?
The IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoate (CID 7412193) is 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoate.
What is the SMILES notation for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoate?
The canonical SMILES for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoate 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]benzoate?
The InChIKey is VUVWRNHEHIYRBH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoate?
4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoate has a molecular weight of 329.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzoate is sourced from PubChem (CID 7412193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).