ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate

C14H15N3O4S — CID 134066175

IUPACethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nnc(-c2ccc(N)cc2)o1)C(C)=O
InChIInChI=1S/C14H15N3O4S/c1-3-20-13(19)11(8(2)18)22-14-17-16-12(21-14)9-4-6-10(15)7-5-9/h4-7,11H,3,15H2,1-2H3
InChIKeyGIEKCIFSHCJCES-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.93
Rot. Bonds6

About ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate

ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate (PubChem CID 134066175) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
PubChem CID134066175
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Nameethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nnc(-c2ccc(N)cc2)o1)C(C)=O
InChIInChI=1S/C14H15N3O4S/c1-3-20-13(19)11(8(2)18)22-14-17-16-12(21-14)9-4-6-10(15)7-5-9/h4-7,11H,3,15H2,1-2H3
InChIKeyGIEKCIFSHCJCES-UHFFFAOYSA-N
XLogP1.93
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 70211595
ethyl 2-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 4215757
ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate
CID 7661122
ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 7502485
ethyl 2-[[5-(4-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 6494283
2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 56734777
2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-methylamino]acetic acid
CID 67715416
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137
methyl 2-[[2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 54456959
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8913926
methyl (2S)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]butanoate
CID 7658222
ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate
CID 7220923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate (CID 134066175) is ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)C(Sc1nnc(-c2ccc(N)cc2)o1)C(C)=O.
What is the InChIKey of ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is GIEKCIFSHCJCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-3-20-13(19)11(8(2)18)22-14-17-16-12(21-14)9-4-6-10(15)7-5-9/h4-7,11H,3,15H2,1-2H3.
What are the key properties of ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate?
ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 321.36 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 134066175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).