2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C21H24N2O4S2 — CID 69340543

IUPAC2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cccc(CC(O)C=C[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C21H24N2O4S2/c1-14-3-2-4-15(11-14)12-17(24)7-5-16-6-8-19(25)23(16)9-10-28-21-22-18(13-29-21)20(26)27/h2-5,7,11,13,16-17,24H,6,8-10,12H2,1H3,(H,26,27)/t16-,17?/m0/s1
InChIKeySPMAVWPLKMHZJS-BHWOMJMDSA-N
MW432.57 g/mol
LogP3.39
Rot. Bonds9

About 2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 69340543) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID69340543
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cccc(CC(O)C=C[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C21H24N2O4S2/c1-14-3-2-4-15(11-14)12-17(24)7-5-16-6-8-19(25)23(16)9-10-28-21-22-18(13-29-21)20(26)27/h2-5,7,11,13,16-17,24H,6,8-10,12H2,1H3,(H,26,27)/t16-,17?/m0/s1
InChIKeySPMAVWPLKMHZJS-BHWOMJMDSA-N
XLogP3.39
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2R)-2-[(3S)-3-hydroxy-4-(3-naphthalen-2-ylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 90960139
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
(5R)-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1-[2-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]ethyl]pyrrolidin-2-one
CID 91205705
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
(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one
CID 91423369
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
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)-5-cyclohexyl-4-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 15979339
3-[[(2R)-2-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]methyl]-1H-indole-6-carboxylic acid
CID 90883740
4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 91478969
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56834112
5-[2-[(2R)-2-[(E,3S)-4-(4-fluoro-3-phenylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]thiophene-3-carboxylic acid
CID 10346286

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 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) is 2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is Cc1cccc(CC(O)C=C[C@H]2CCC(=O)N2CCSc2nc(C(=O)O)cs2)c1.
What is the InChIKey of 2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SPMAVWPLKMHZJS-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-14-3-2-4-15(11-14)12-17(24)7-5-16-6-8-19(25)23(16)9-10-28-21-22-18(13-29-21)20(26)27/h2-5,7,11,13,16-17,24H,6,8-10,12H2,1H3,(H,26,27)/t16-,17?/m0/s1.
What are the key properties of 2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 432.57 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 69340543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).