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

C18H16N2O5S — CID 9067351

IUPACS-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate
SMILESCOc1cccc(C(=O)Sc2nnc(-c3ccc(OC)cc3OC)o2)c1
InChIInChI=1S/C18H16N2O5S/c1-22-12-6-4-5-11(9-12)17(21)26-18-20-19-16(25-18)14-8-7-13(23-2)10-15(14)24-3/h4-10H,1-3H3
InChIKeyDSOKWMYBRDGALS-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.69
Rot. Bonds6

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

S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate (PubChem CID 9067351) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate
PubChem CID9067351
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC NameS-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate
SMILESCOc1cccc(C(=O)Sc2nnc(-c3ccc(OC)cc3OC)o2)c1
InChIInChI=1S/C18H16N2O5S/c1-22-12-6-4-5-11(9-12)17(21)26-18-20-19-16(25-18)14-8-7-13(23-2)10-15(14)24-3/h4-10H,1-3H3
InChIKeyDSOKWMYBRDGALS-UHFFFAOYSA-N
XLogP3.69
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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] 2-phenylethanethioate
CID 9067347
N-(3-cyanophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 18286458
(2S)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 9262466
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
3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4092895
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9382728
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 40987268
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]-N-(2-phenoxyphenyl)acetamide
CID 17437085
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 3186837

Frequently Asked Questions

What is the IUPAC name of S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate?
The IUPAC name of S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate (CID 9067351) is S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate.
What is the SMILES notation for S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate?
The canonical SMILES for S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate is COc1cccc(C(=O)Sc2nnc(-c3ccc(OC)cc3OC)o2)c1.
What is the InChIKey of S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate?
The InChIKey is DSOKWMYBRDGALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-22-12-6-4-5-11(9-12)17(21)26-18-20-19-16(25-18)14-8-7-13(23-2)10-15(14)24-3/h4-10H,1-3H3.
What are the key properties of S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate?
S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate has a molecular weight of 372.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 3-methoxybenzenecarbothioate is sourced from PubChem (CID 9067351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).