2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C18H15FN2O3S2 — CID 169187929

IUPAC2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2nnc(-c3ccc(F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C18H15FN2O3S2/c1-11-8-14(6-7-15(11)24-9-17(22)23)25-10-16-20-21-18(26-16)12-2-4-13(19)5-3-12/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyLMPZFBKKIGULRC-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.41
Rot. Bonds7

About 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 169187929) has the molecular formula C18H15FN2O3S2 and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID169187929
Molecular FormulaC18H15FN2O3S2
Molecular Weight390.46 g/mol
Exact Mass390.05
IUPAC Name2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2nnc(-c3ccc(F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C18H15FN2O3S2/c1-11-8-14(6-7-15(11)24-9-17(22)23)25-10-16-20-21-18(26-16)12-2-4-13(19)5-3-12/h2-8H,9-10H2,1H3,(H,22,23)
InChIKeyLMPZFBKKIGULRC-UHFFFAOYSA-N
XLogP4.41
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 169187929) is 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2nnc(-c3ccc(F)cc3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is LMPZFBKKIGULRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3S2/c1-11-8-14(6-7-15(11)24-9-17(22)23)25-10-16-20-21-18(26-16)12-2-4-13(19)5-3-12/h2-8H,9-10H2,1H3,(H,22,23).
What are the key properties of 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 390.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 169187929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).