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

C16H16N4O6S2 — CID 137417220

IUPACmethyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate
SMILESCOC(=O)c1cc(OCc2nnc(SC)o2)cc(OCc2nnc(SC)o2)c1
InChIInChI=1S/C16H16N4O6S2/c1-22-14(21)9-4-10(23-7-12-17-19-15(25-12)27-2)6-11(5-9)24-8-13-18-20-16(26-13)28-3/h4-6H,7-8H2,1-3H3
InChIKeyMJHAQESTLNAXOX-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.84
Rot. Bonds9

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

methyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate (PubChem CID 137417220) has the molecular formula C16H16N4O6S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate
PubChem CID137417220
Molecular FormulaC16H16N4O6S2
Molecular Weight424.46 g/mol
Exact Mass424.05
IUPAC Namemethyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate
SMILESCOC(=O)c1cc(OCc2nnc(SC)o2)cc(OCc2nnc(SC)o2)c1
InChIInChI=1S/C16H16N4O6S2/c1-22-14(21)9-4-10(23-7-12-17-19-15(25-12)27-2)6-11(5-9)24-8-13-18-20-16(26-13)28-3/h4-6H,7-8H2,1-3H3
InChIKeyMJHAQESTLNAXOX-UHFFFAOYSA-N
XLogP2.84
TPSA122.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate?
The IUPAC name of methyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate (CID 137417220) is methyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate.
What is the SMILES notation for methyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate?
The canonical SMILES for methyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate is COC(=O)c1cc(OCc2nnc(SC)o2)cc(OCc2nnc(SC)o2)c1.
What is the InChIKey of methyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate?
The InChIKey is MJHAQESTLNAXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6S2/c1-22-14(21)9-4-10(23-7-12-17-19-15(25-12)27-2)6-11(5-9)24-8-13-18-20-16(26-13)28-3/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate?
methyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate has a molecular weight of 424.46 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)methoxy]benzoate is sourced from PubChem (CID 137417220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).