S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate

C14H15N3O5S — CID 16949205

IUPACS-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate
SMILESCOc1ccc(-c2nnc(NC(=O)CSC(C)=O)o2)c(OC)c1
InChIInChI=1S/C14H15N3O5S/c1-8(18)23-7-12(19)15-14-17-16-13(22-14)10-5-4-9(20-2)6-11(10)21-3/h4-6H,7H2,1-3H3,(H,15,17,19)
InChIKeyZPEHJYJSYQEKCL-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.97
Rot. Bonds6

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

S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate (PubChem CID 16949205) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate
PubChem CID16949205
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC NameS-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate
SMILESCOc1ccc(-c2nnc(NC(=O)CSC(C)=O)o2)c(OC)c1
InChIInChI=1S/C14H15N3O5S/c1-8(18)23-7-12(19)15-14-17-16-13(22-14)10-5-4-9(20-2)6-11(10)21-3/h4-6H,7H2,1-3H3,(H,15,17,19)
InChIKeyZPEHJYJSYQEKCL-UHFFFAOYSA-N
XLogP1.97
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8719065
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,5-dimethoxybenzamide
CID 16848807
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide
CID 7254233
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 41271839
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41273919
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide
CID 4149199
4-butoxy-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4168904
2,5-dichloro-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3402291
5-chloro-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
CID 4176864
3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4092895
N-(2,4-difluorophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661301
N-(3,4-difluorophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661300

Frequently Asked Questions

What is the IUPAC name of S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate (CID 16949205) is S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate is COc1ccc(-c2nnc(NC(=O)CSC(C)=O)o2)c(OC)c1.
What is the InChIKey of S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is ZPEHJYJSYQEKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-8(18)23-7-12(19)15-14-17-16-13(22-14)10-5-4-9(20-2)6-11(10)21-3/h4-6H,7H2,1-3H3,(H,15,17,19).
What are the key properties of S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 337.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 16949205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).