S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate

C18H16N2O4S — CID 9067347

IUPACS-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate
SMILESCOc1ccc(-c2nnc(SC(=O)Cc3ccccc3)o2)c(OC)c1
InChIInChI=1S/C18H16N2O4S/c1-22-13-8-9-14(15(11-13)23-2)17-19-20-18(24-17)25-16(21)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyIHAKJBWMAMGEMV-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.62
Rot. Bonds6

About S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate

S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate (PubChem CID 9067347) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate.

Molecular Properties

Compound NameS-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate
PubChem CID9067347
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC NameS-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate
SMILESCOc1ccc(-c2nnc(SC(=O)Cc3ccccc3)o2)c(OC)c1
InChIInChI=1S/C18H16N2O4S/c1-22-13-8-9-14(15(11-13)23-2)17-19-20-18(24-17)25-16(21)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyIHAKJBWMAMGEMV-UHFFFAOYSA-N
XLogP3.62
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate
CID 9067351
N-benzyl-N-tert-butyl-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1172946
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8719065
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 17437085
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 7534211
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1172941
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 7661411
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9382701
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 7534284
N-[(2S)-butan-2-yl]-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661344
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 40987268
1-(1-adamantyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7534438

Frequently Asked Questions

What is the IUPAC name of S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate?
The IUPAC name of S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate (CID 9067347) is S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate.
What is the SMILES notation for S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate?
The canonical SMILES for S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate is COc1ccc(-c2nnc(SC(=O)Cc3ccccc3)o2)c(OC)c1.
What is the InChIKey of S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate?
The InChIKey is IHAKJBWMAMGEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-22-13-8-9-14(15(11-13)23-2)17-19-20-18(24-17)25-16(21)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3.
What are the key properties of S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate?
S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate has a molecular weight of 356.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate is sourced from PubChem (CID 9067347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).