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

C17H13FN2O4S — CID 3896429

IUPAC4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C17H13FN2O4S/c1-23-14-9-11(16(21)22)4-7-13(14)24-17-19-15(20-25-17)8-10-2-5-12(18)6-3-10/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyJAQGLKNQQNJAQY-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.77
Rot. Bonds6

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

4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoic acid (PubChem CID 3896429) has the molecular formula C17H13FN2O4S and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoic acid
PubChem CID3896429
Molecular FormulaC17H13FN2O4S
Molecular Weight360.37 g/mol
Exact Mass360.06
IUPAC Name4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1Oc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C17H13FN2O4S/c1-23-14-9-11(16(21)22)4-7-13(14)24-17-19-15(20-25-17)8-10-2-5-12(18)6-3-10/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyJAQGLKNQQNJAQY-UHFFFAOYSA-N
XLogP3.77
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
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]-3-methoxybenzoic acid?
The IUPAC name of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoic acid (CID 3896429) is 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1Oc1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoic acid?
The InChIKey is JAQGLKNQQNJAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4S/c1-23-14-9-11(16(21)22)4-7-13(14)24-17-19-15(20-25-17)8-10-2-5-12(18)6-3-10/h2-7,9H,8H2,1H3,(H,21,22).
What are the key properties of 4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoic acid?
4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoic acid has a molecular weight of 360.37 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 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]-3-methoxybenzoic acid is sourced from PubChem (CID 3896429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).