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

C19H18N2O4S — CID 51139460

IUPACmethyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(COc3cccc(C)c3)o2)c1
InChIInChI=1S/C19H18N2O4S/c1-13-5-3-8-16(9-13)24-11-17-20-21-19(25-17)26-12-14-6-4-7-15(10-14)18(22)23-2/h3-10H,11-12H2,1-2H3
InChIKeyHFUUMLIQFXJSQO-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.04
Rot. Bonds7

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

methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 51139460) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID51139460
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(COc3cccc(C)c3)o2)c1
InChIInChI=1S/C19H18N2O4S/c1-13-5-3-8-16(9-13)24-11-17-20-21-19(25-17)26-12-14-6-4-7-15(10-14)18(22)23-2/h3-10H,11-12H2,1-2H3
InChIKeyHFUUMLIQFXJSQO-UHFFFAOYSA-N
XLogP4.04
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 29385919
2-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 84602632
methyl 4-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 38842983
N-(4-ethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612718
methyl 3-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 99944364
methyl (2E)-2-methoxyimino-2-[3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]acetate
CID 175121576
2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 84602581
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39364627
N-(3-methoxyphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612561
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 112802891
N-[4-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
CID 2562739
N-(ethylcarbamoyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612231

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (CID 51139460) is methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nnc(COc3cccc(C)c3)o2)c1.
What is the InChIKey of methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is HFUUMLIQFXJSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-13-5-3-8-16(9-13)24-11-17-20-21-19(25-17)26-12-14-6-4-7-15(10-14)18(22)23-2/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 370.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 51139460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).