methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate

C20H20N2O5S — CID 649574

IUPACmethyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(COc3cccc(C)c3)o2)c1
InChIInChI=1S/C20H20N2O5S/c1-13-5-4-6-16(9-13)26-11-18-21-22-20(27-18)28-12-15-10-14(19(23)25-3)7-8-17(15)24-2/h4-10H,11-12H2,1-3H3
InChIKeyZARDZAOHVAHQGK-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.04
Rot. Bonds8

About methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 649574) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID649574
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(COc3cccc(C)c3)o2)c1
InChIInChI=1S/C20H20N2O5S/c1-13-5-4-6-16(9-13)26-11-18-21-22-20(27-18)28-12-15-10-14(19(23)25-3)7-8-17(15)24-2/h4-10H,11-12H2,1-3H3
InChIKeyZARDZAOHVAHQGK-UHFFFAOYSA-N
XLogP4.04
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (CID 649574) is methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(OC)c(CSc2nnc(COc3cccc(C)c3)o2)c1.
What is the InChIKey of methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is ZARDZAOHVAHQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-13-5-4-6-16(9-13)26-11-18-21-22-20(27-18)28-12-15-10-14(19(23)25-3)7-8-17(15)24-2/h4-10H,11-12H2,1-3H3.
What are the key properties of methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 400.46 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 649574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).