ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

C20H30N2O4S2 — CID 91353125

IUPACethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCC[C@H](O)C=C[C@H]1CCC(=O)N1CCSc1nc(C(=O)OCC)cs1
InChIInChI=1S/C20H30N2O4S2/c1-3-5-6-7-16(23)10-8-15-9-11-18(24)22(15)12-13-27-20-21-17(14-28-20)19(25)26-4-2/h8,10,14-16,23H,3-7,9,11-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyGNHGUCHEYAOCCJ-HOTGVXAUSA-N
MW426.60 g/mol
LogP3.90
Rot. Bonds12

About ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 91353125) has the molecular formula C20H30N2O4S2 and a molecular weight of 426.60 g/mol. Its IUPAC name is ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID91353125
Molecular FormulaC20H30N2O4S2
Molecular Weight426.60 g/mol
Exact Mass426.16
IUPAC Nameethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCC[C@H](O)C=C[C@H]1CCC(=O)N1CCSc1nc(C(=O)OCC)cs1
InChIInChI=1S/C20H30N2O4S2/c1-3-5-6-7-16(23)10-8-15-9-11-18(24)22(15)12-13-27-20-21-17(14-28-20)19(25)26-4-2/h8,10,14-16,23H,3-7,9,11-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyGNHGUCHEYAOCCJ-HOTGVXAUSA-N
XLogP3.90
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 142802474
2-(2-ethyl-2-methylbutanoyl)oxyethyl 2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
CID 90950046
2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 177045240
4-[(2R)-2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl acetate
CID 10155288
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
ethyl 7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-5-methylheptanoate
CID 22770546
2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 10253641
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
2-[4-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
CID 69355887
4-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-2-methylbutanoic acid
CID 69356210
2-[[2-[2-[(2R)-2-[(E,3S)-3-hydroxy-8-(N-methylanilino)oct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carbonyl]amino]ethanesulfonic acid
CID 177045215
4-[2-[(2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-3-methylbutanoic acid
CID 10109784

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (CID 91353125) is ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is CCCCC[C@H](O)C=C[C@H]1CCC(=O)N1CCSc1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is GNHGUCHEYAOCCJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H30N2O4S2/c1-3-5-6-7-16(23)10-8-15-9-11-18(24)22(15)12-13-27-20-21-17(14-28-20)19(25)26-4-2/h8,10,14-16,23H,3-7,9,11-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 426.60 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2R)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91353125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).