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

C26H24N2O5S — CID 984681

IUPACethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C
InChIInChI=1S/C26H24N2O5S/c1-5-33-25(32)23-16(4)27-26(34-23)28-20(17-10-6-14(2)7-11-17)19(22(30)24(28)31)21(29)18-12-8-15(3)9-13-18/h6-13,20,29H,5H2,1-4H3/t20-/m0/s1
InChIKeyRUYKJWRKHUTMFU-FQEVSTJZSA-N
MW476.55 g/mol
LogP4.87
Rot. Bonds5

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

ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 984681) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID984681
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Nameethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C
InChIInChI=1S/C26H24N2O5S/c1-5-33-25(32)23-16(4)27-26(34-23)28-20(17-10-6-14(2)7-11-17)19(22(30)24(28)31)21(29)18-12-8-15(3)9-13-18/h6-13,20,29H,5H2,1-4H3/t20-/m0/s1
InChIKeyRUYKJWRKHUTMFU-FQEVSTJZSA-N
XLogP4.87
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.87
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-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5428990
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-[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-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 126958538
methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5171624
ethyl 2-[3-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4509511
ethyl 2-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6007162
ethyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98374818
ethyl 2-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 23765087
ethyl 2-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98334132

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 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) is ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-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]2c2ccc(C)cc2)nc1C.
What is the InChIKey of ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RUYKJWRKHUTMFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-5-33-25(32)23-16(4)27-26(34-23)28-20(17-10-6-14(2)7-11-17)19(22(30)24(28)31)21(29)18-12-8-15(3)9-13-18/h6-13,20,29H,5H2,1-4H3/t20-/m0/s1.
What are the key properties of ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 984681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).