ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate

C21H20F2N2O3S2 — CID 169187872

IUPACethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(SCc2nnc(-c3ccc(F)c(F)c3)s2)cc1C
InChIInChI=1S/C21H20F2N2O3S2/c1-4-27-21(26)13(3)28-18-8-6-15(9-12(18)2)29-11-19-24-25-20(30-19)14-5-7-16(22)17(23)10-14/h5-10,13H,4,11H2,1-3H3
InChIKeySGLBEJHXTYNKQC-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.41
Rot. Bonds8

About ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate

ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate (PubChem CID 169187872) has the molecular formula C21H20F2N2O3S2 and a molecular weight of 450.53 g/mol. Its IUPAC name is ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate
PubChem CID169187872
Molecular FormulaC21H20F2N2O3S2
Molecular Weight450.53 g/mol
Exact Mass450.09
IUPAC Nameethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(SCc2nnc(-c3ccc(F)c(F)c3)s2)cc1C
InChIInChI=1S/C21H20F2N2O3S2/c1-4-27-21(26)13(3)28-18-8-6-15(9-12(18)2)29-11-19-24-25-20(30-19)14-5-7-16(22)17(23)10-14/h5-10,13H,4,11H2,1-3H3
InChIKeySGLBEJHXTYNKQC-UHFFFAOYSA-N
XLogP5.41
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate (CID 169187872) is ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(SCc2nnc(-c3ccc(F)c(F)c3)s2)cc1C.
What is the InChIKey of ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate?
The InChIKey is SGLBEJHXTYNKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S2/c1-4-27-21(26)13(3)28-18-8-6-15(9-12(18)2)29-11-19-24-25-20(30-19)14-5-7-16(22)17(23)10-14/h5-10,13H,4,11H2,1-3H3.
What are the key properties of ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate?
ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate has a molecular weight of 450.53 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[5-(3,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]propanoate is sourced from PubChem (CID 169187872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).