2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid

C17H13FN2O4S — CID 155546331

IUPAC2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCc2nnc(-c3ccccc3)s2)cc1F
InChIInChI=1S/C17H13FN2O4S/c18-13-8-12(6-7-14(13)24-10-16(21)22)23-9-15-19-20-17(25-15)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,22)
InChIKeyIVAWXSZFQJYQKL-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.39
Rot. Bonds7

About 2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid

2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid (PubChem CID 155546331) has the molecular formula C17H13FN2O4S and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid
PubChem CID155546331
Molecular FormulaC17H13FN2O4S
Molecular Weight360.37 g/mol
Exact Mass360.06
IUPAC Name2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCc2nnc(-c3ccccc3)s2)cc1F
InChIInChI=1S/C17H13FN2O4S/c18-13-8-12(6-7-14(13)24-10-16(21)22)23-9-15-19-20-17(25-15)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,22)
InChIKeyIVAWXSZFQJYQKL-UHFFFAOYSA-N
XLogP3.39
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid (CID 155546331) is 2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid is O=C(O)COc1ccc(OCc2nnc(-c3ccccc3)s2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid?
The InChIKey is IVAWXSZFQJYQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4S/c18-13-8-12(6-7-14(13)24-10-16(21)22)23-9-15-19-20-17(25-15)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,22).
What are the key properties of 2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid?
2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid has a molecular weight of 360.37 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]phenoxy]acetic acid is sourced from PubChem (CID 155546331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).