ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate

C20H21N3O4S2 — CID 98403714

IUPACethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1)c1nc(C)cs1
InChIInChI=1S/C20H21N3O4S2/c1-5-26-19(25)16(18-21-13(4)9-28-18)15(24)10-29-20-23-22-17(27-20)14-7-11(2)6-12(3)8-14/h6-9,16H,5,10H2,1-4H3/t16-/m0/s1
InChIKeyHTEHTQQWPKKMEA-INIZCTEOSA-N
MW431.54 g/mol
LogP4.13
Rot. Bonds8

About ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate

ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (PubChem CID 98403714) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
PubChem CID98403714
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Nameethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1)c1nc(C)cs1
InChIInChI=1S/C20H21N3O4S2/c1-5-26-19(25)16(18-21-13(4)9-28-18)15(24)10-29-20-23-22-17(27-20)14-7-11(2)6-12(3)8-14/h6-9,16H,5,10H2,1-4H3/t16-/m0/s1
InChIKeyHTEHTQQWPKKMEA-INIZCTEOSA-N
XLogP4.13
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859580
N-(1-adamantyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7801682
(2R)-4-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953573
ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 98382987
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
ethyl 4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 42950982
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 78802214
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 859583
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7801673
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 11908272
ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 42950971
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 (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (CID 98403714) is ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is CCOC(=O)[C@@H](C(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1)c1nc(C)cs1.
What is the InChIKey of ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The InChIKey is HTEHTQQWPKKMEA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-5-26-19(25)16(18-21-13(4)9-28-18)15(24)10-29-20-23-22-17(27-20)14-7-11(2)6-12(3)8-14/h6-9,16H,5,10H2,1-4H3/t16-/m0/s1.
What are the key properties of ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate has a molecular weight of 431.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 98403714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).