ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H22N2O5S — CID 5428990

IUPACethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C
InChIInChI=1S/C25H22N2O5S/c1-4-32-24(31)22-15(3)26-25(33-22)27-19(16-8-6-5-7-9-16)18(21(29)23(27)30)20(28)17-12-10-14(2)11-13-17/h5-13,19,28H,4H2,1-3H3/b20-18+/t19-/m0/s1
InChIKeyVGGKOWXNDKBVNG-WOOAAIBNSA-N
MW462.53 g/mol
LogP4.56
Rot. Bonds5

About ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5428990) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID5428990
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Nameethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C
InChIInChI=1S/C25H22N2O5S/c1-4-32-24(31)22-15(3)26-25(33-22)27-19(16-8-6-5-7-9-16)18(21(29)23(27)30)20(28)17-12-10-14(2)11-13-17/h5-13,19,28H,4H2,1-3H3/b20-18+/t19-/m0/s1
InChIKeyVGGKOWXNDKBVNG-WOOAAIBNSA-N
XLogP4.56
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 984681
ethyl 2-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 126958538
ethyl 2-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 984588
ethyl 2-[(2S)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 984570
ethyl 2-[(4E,5S)-4-[hydroxy-(4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98377431
ethyl 2-[2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3146523
ethyl 2-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 984535
ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3408833
ethyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3404266
ethyl 2-[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6298839
methyl 2-[4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3831508
ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812344

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5428990) is ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VGGKOWXNDKBVNG-WOOAAIBNSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-4-32-24(31)22-15(3)26-25(33-22)27-19(16-8-6-5-7-9-16)18(21(29)23(27)30)20(28)17-12-10-14(2)11-13-17/h5-13,19,28H,4H2,1-3H3/b20-18+/t19-/m0/s1.
What are the key properties of ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 462.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5428990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).