ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate

C21H32N2O3S2 — CID 142802474

IUPACethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCCCCC/C=C/C1CCC(=O)N1CCSc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C21H32N2O3S2/c1-3-5-6-7-8-9-10-18-11-12-19(24)23(18)13-14-27-21-22-17(16-28-21)15-20(25)26-4-2/h9-10,16,18H,3-8,11-15H2,1-2H3/b10-9+
InChIKeyHXZZTBUPVUHQDE-MDZDMXLPSA-N
MW424.63 g/mol
LogP4.86
Rot. Bonds13

About ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate (PubChem CID 142802474) has the molecular formula C21H32N2O3S2 and a molecular weight of 424.63 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate
PubChem CID142802474
Molecular FormulaC21H32N2O3S2
Molecular Weight424.63 g/mol
Exact Mass424.19
IUPAC Nameethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate
SMILESCCCCCC/C=C/C1CCC(=O)N1CCSc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C21H32N2O3S2/c1-3-5-6-7-8-9-10-18-11-12-19(24)23(18)13-14-27-21-22-17(16-28-21)15-20(25)26-4-2/h9-10,16,18H,3-8,11-15H2,1-2H3/b10-9+
InChIKeyHXZZTBUPVUHQDE-MDZDMXLPSA-N
XLogP4.86
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
CID 91353125
2-[2-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbaldehyde
CID 89014169
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459
ethyl 2-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8581459
2-[2-[(2R)-2-[(E)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 15979339
5-[(E)-4-(3,5-difluorophenyl)but-1-enyl]-1-heptylpyrrolidin-2-one
CID 142208351
ethyl 2-[2-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 8581482
ethyl 2-[2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 3585242
ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 103541690
2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 69340543
2-[2-[2-[(4-hexoxyanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287746
2-[2-[(2R)-2-[2-ethoxy-2-oxo-1-(piperidin-4-ylamino)ethyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412439

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate (CID 142802474) is ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate is CCCCCC/C=C/C1CCC(=O)N1CCSc1nc(CC(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is HXZZTBUPVUHQDE-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H32N2O3S2/c1-3-5-6-7-8-9-10-18-11-12-19(24)23(18)13-14-27-21-22-17(16-28-21)15-20(25)26-4-2/h9-10,16,18H,3-8,11-15H2,1-2H3/b10-9+.
What are the key properties of ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 424.63 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 142802474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).