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

C19H18N2O5S — CID 654156

IUPACmethyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(COc3ccccc3)o2)c1
InChIInChI=1S/C19H18N2O5S/c1-23-16-9-8-13(18(22)24-2)10-14(16)12-27-19-21-20-17(26-19)11-25-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyXXRXWECTLOCITN-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.74
Rot. Bonds8

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

methyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 654156) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID654156
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Namemethyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(COc3ccccc3)o2)c1
InChIInChI=1S/C19H18N2O5S/c1-23-16-9-8-13(18(22)24-2)10-14(16)12-27-19-21-20-17(26-19)11-25-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyXXRXWECTLOCITN-UHFFFAOYSA-N
XLogP3.74
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

Oxadiazole derivative, 20h
CID 44590376
2-{[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-YL]sulfanyl}-1-phenylethanone
CID 2222060
1-p-Tolyl-2-(5-m-tolyloxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 648640
3-[5-(4-Chloro-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-4-methoxy-benzoic acid methyl ester
CID 650867
4-[[5-[(4-Ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 1151486
4-({[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)benzoic acid
CID 1249764
3-[[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 2221957
S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate
CID 162643633
1-Phenyl-2-(5-m-tolyloxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 644456
4-Methoxy-3-[5-(4-methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-benzoic acid methyl ester
CID 647586
2-[5-(3,5-Dimethyl-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-phenyl-ethanone
CID 647838
4-Methoxy-3-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
CID 649349

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (CID 654156) is methyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccccc3)o2)c1.
What is the InChIKey of methyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is XXRXWECTLOCITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-23-16-9-8-13(18(22)24-2)10-14(16)12-27-19-21-20-17(26-19)11-25-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-methoxy-3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 386.43 g/mol, XLogP of 3.74, 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-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 654156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).