methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C13H14N2O3S — CID 859580

IUPACmethyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1
InChIInChI=1S/C13H14N2O3S/c1-8-4-9(2)6-10(5-8)12-14-15-13(18-12)19-7-11(16)17-3/h4-6H,7H2,1-3H3
InChIKeySCXQEDWGWKOIQC-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.62
Rot. Bonds4

About methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 859580) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID859580
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1
InChIInChI=1S/C13H14N2O3S/c1-8-4-9(2)6-10(5-8)12-14-15-13(18-12)19-7-11(16)17-3/h4-6H,7H2,1-3H3
InChIKeySCXQEDWGWKOIQC-UHFFFAOYSA-N
XLogP2.62
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006785
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 30133824
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 859583
1-(3-bromo-4-methoxyphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 30134136
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562608
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 11908272
methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 647980
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7801673
N-(2-chlorophenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562337
N-(1-adamantyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7801682
N-[4-(difluoromethoxy)phenyl]-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 859580) is methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1.
What is the InChIKey of methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is SCXQEDWGWKOIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8-4-9(2)6-10(5-8)12-14-15-13(18-12)19-7-11(16)17-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 278.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 859580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).