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

C22H22ClFN2O3S2 — CID 176884366

IUPAC2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid
SMILESCCCC(C)(Oc1ccc(SCc2nnc(-c3ccc(F)c(Cl)c3)s2)cc1C)C(=O)O
InChIInChI=1S/C22H22ClFN2O3S2/c1-4-9-22(3,21(27)28)29-18-8-6-15(10-13(18)2)30-12-19-25-26-20(31-19)14-5-7-17(24)16(23)11-14/h5-8,10-11H,4,9,12H2,1-3H3,(H,27,28)
InChIKeyODMRGPKOUYEXAL-UHFFFAOYSA-N
MW481.01 g/mol
LogP6.62
Rot. Bonds9

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

2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid (PubChem CID 176884366) has the molecular formula C22H22ClFN2O3S2 and a molecular weight of 481.01 g/mol. Its IUPAC name is 2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid
PubChem CID176884366
Molecular FormulaC22H22ClFN2O3S2
Molecular Weight481.01 g/mol
Exact Mass480.07
IUPAC Name2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid
SMILESCCCC(C)(Oc1ccc(SCc2nnc(-c3ccc(F)c(Cl)c3)s2)cc1C)C(=O)O
InChIInChI=1S/C22H22ClFN2O3S2/c1-4-9-22(3,21(27)28)29-18-8-6-15(10-13(18)2)30-12-19-25-26-20(31-19)14-5-7-17(24)16(23)11-14/h5-8,10-11H,4,9,12H2,1-3H3,(H,27,28)
InChIKeyODMRGPKOUYEXAL-UHFFFAOYSA-N
XLogP6.62
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.01
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid?
The IUPAC name of 2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid (CID 176884366) is 2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid.
What is the SMILES notation for 2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid?
The canonical SMILES for 2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid is CCCC(C)(Oc1ccc(SCc2nnc(-c3ccc(F)c(Cl)c3)s2)cc1C)C(=O)O.
What is the InChIKey of 2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid?
The InChIKey is ODMRGPKOUYEXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3S2/c1-4-9-22(3,21(27)28)29-18-8-6-15(10-13(18)2)30-12-19-25-26-20(31-19)14-5-7-17(24)16(23)11-14/h5-8,10-11H,4,9,12H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid?
2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid has a molecular weight of 481.01 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid is sourced from PubChem (CID 176884366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).