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

C17H13FN2O4S — CID 3994050

IUPAC3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Oc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C17H13FN2O4S/c1-23-13-7-4-11(16(21)22)9-14(13)24-17-19-15(20-25-17)8-10-2-5-12(18)6-3-10/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyPCYGVCRDDPVQFO-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.77
Rot. Bonds6

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

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid (PubChem CID 3994050) has the molecular formula C17H13FN2O4S and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid
PubChem CID3994050
Molecular FormulaC17H13FN2O4S
Molecular Weight360.37 g/mol
Exact Mass360.06
IUPAC Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Oc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C17H13FN2O4S/c1-23-13-7-4-11(16(21)22)9-14(13)24-17-19-15(20-25-17)8-10-2-5-12(18)6-3-10/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyPCYGVCRDDPVQFO-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 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid?
The IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid (CID 3994050) is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1Oc1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid?
The InChIKey is PCYGVCRDDPVQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4S/c1-23-13-7-4-11(16(21)22)9-14(13)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 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid?
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-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 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzoic acid is sourced from PubChem (CID 3994050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).