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

C16H16ClN3O4S — CID 7220923

IUPACethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate
SMILES[H]/N=C(\C)[C@H](C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)C(=O)OCC
InChIInChI=1S/C16H16ClN3O4S/c1-3-23-15(22)13(9(2)18)12(21)8-25-16-20-19-14(24-16)10-4-6-11(17)7-5-10/h4-7,13,18H,3,8H2,1-2H3/b18-9+/t13-/m1/s1
InChIKeyDVPZTIFBSKNMBN-AGZSBTIMSA-N
MW381.84 g/mol
LogP3.27
Rot. Bonds8

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

ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate (PubChem CID 7220923) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate
PubChem CID7220923
Molecular FormulaC16H16ClN3O4S
Molecular Weight381.84 g/mol
Exact Mass381.06
IUPAC Nameethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate
SMILES[H]/N=C(\C)[C@H](C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)C(=O)OCC
InChIInChI=1S/C16H16ClN3O4S/c1-3-23-15(22)13(9(2)18)12(21)8-25-16-20-19-14(24-16)10-4-6-11(17)7-5-10/h4-7,13,18H,3,8H2,1-2H3/b18-9+/t13-/m1/s1
InChIKeyDVPZTIFBSKNMBN-AGZSBTIMSA-N
XLogP3.27
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-ethanimidoyl-4-[[5-(naphthalen-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 7220922
N-[(2R)-butan-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940518
ethyl 2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3913345
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(4-methylphenyl)propyl]acetamide
CID 4828679
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7907076
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1124859
ethyl 2-[[5-(4-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 6494283
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856959
4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
CID 7251020
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethoxypropyl)acetamide
CID 51140655
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 56531477
diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2243434

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate?
The IUPAC name of ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate (CID 7220923) is ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate is [H]/N=C(\C)[C@H](C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate?
The InChIKey is DVPZTIFBSKNMBN-AGZSBTIMSA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c1-3-23-15(22)13(9(2)18)12(21)8-25-16-20-19-14(24-16)10-4-6-11(17)7-5-10/h4-7,13,18H,3,8H2,1-2H3/b18-9+/t13-/m1/s1.
What are the key properties of ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate?
ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate has a molecular weight of 381.84 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate is sourced from PubChem (CID 7220923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).