methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate

C19H17ClN2O5S — CID 650867

IUPACmethyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C19H17ClN2O5S/c1-24-16-8-3-12(18(23)25-2)9-13(16)11-28-19-22-21-17(27-19)10-26-15-6-4-14(20)5-7-15/h3-9H,10-11H2,1-2H3
InChIKeyGVEWMOPYFJDXKJ-UHFFFAOYSA-N
MW420.87 g/mol
LogP4.39
Rot. Bonds8

About methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate

methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate (PubChem CID 650867) has the molecular formula C19H17ClN2O5S and a molecular weight of 420.87 g/mol. Its IUPAC name is methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
PubChem CID650867
Molecular FormulaC19H17ClN2O5S
Molecular Weight420.87 g/mol
Exact Mass420.05
IUPAC Namemethyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C19H17ClN2O5S/c1-24-16-8-3-12(18(23)25-2)9-13(16)11-28-19-22-21-17(27-19)10-26-15-6-4-14(20)5-7-15/h3-9H,10-11H2,1-2H3
InChIKeyGVEWMOPYFJDXKJ-UHFFFAOYSA-N
XLogP4.39
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

1-(5-Chloro-2-methoxy-phenyl)-2-[5-(2-methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 645171
4-Methoxy-3-(5-phenoxymethyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
CID 654156
3-[[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 2221957
4-Methoxy-3-[5-(4-methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-benzoic acid methyl ester
CID 647586
4-Methoxy-3-(5-m-tolyloxymethyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
CID 649574
2-(5-((4-Chlorophenoxy)methyl)-1,3,4-oxadiazol-2-ylthio)-1-p-tolylethanone
CID 1134678
Methyl 3-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
CID 1134816
2-({5-[(2,4-Dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-1-[4-(difluoromethoxy)phenyl]ethanone
CID 34883050
(2-Chlorophenyl){3-methyl-4-[(5-((2-morpholinoethyl)thio)-1,3,4-oxadiazol-2-yl) methoxy]phenyl}methanone
CID 146019947
1-(5-Chloro-2-methoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1134748
Methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
CID 1134751
2-[[5-[(4-Chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone
CID 3148103

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate (CID 650867) is methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(Cl)cc3)o2)c1.
What is the InChIKey of methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
The InChIKey is GVEWMOPYFJDXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S/c1-24-16-8-3-12(18(23)25-2)9-13(16)11-28-19-22-21-17(27-19)10-26-15-6-4-14(20)5-7-15/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate has a molecular weight of 420.87 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate is sourced from PubChem (CID 650867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).