prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H25FN2O5S — CID 27301629

IUPACprop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(CC)cc2)nc1C
InChIInChI=1S/C28H25FN2O5S/c1-5-13-36-27(35)25-16(4)30-28(37-25)31-22(18-11-8-17(6-2)9-12-18)21(24(33)26(31)34)23(32)19-10-7-15(3)20(29)14-19/h5,7-12,14,22,32H,1,6,13H2,2-4H3/t22-/m0/s1
InChIKeyHEKAHEUNILSLSF-QFIPXVFZSA-N
MW520.58 g/mol
LogP5.43
Rot. Bonds7

About prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 27301629) has the molecular formula C28H25FN2O5S and a molecular weight of 520.58 g/mol. Its IUPAC name is prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID27301629
Molecular FormulaC28H25FN2O5S
Molecular Weight520.58 g/mol
Exact Mass520.15
IUPAC Nameprop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(CC)cc2)nc1C
InChIInChI=1S/C28H25FN2O5S/c1-5-13-36-27(35)25-16(4)30-28(37-25)31-22(18-11-8-17(6-2)9-12-18)21(24(33)26(31)34)23(32)19-10-7-15(3)20(29)14-19/h5,7-12,14,22,32H,1,6,13H2,2-4H3/t22-/m0/s1
InChIKeyHEKAHEUNILSLSF-QFIPXVFZSA-N
XLogP5.43
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.43
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27349593
prop-2-enyl 2-[2-(4-bromophenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3581630
prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27301563
prop-2-enyl 2-[(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27349650
ethyl 2-[(3E)-2-(4-chlorophenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6292797
acetic acid;tetrakis(prop-2-enyl 2-[(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate)
CID 163330281
prop-2-enyl 2-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812538
ethyl 2-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812391
prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812433
methyl 2-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27301617
methyl 2-[(3E)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6247067
ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4160379

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 27301629) is prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(CC)cc2)nc1C.
What is the InChIKey of prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HEKAHEUNILSLSF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25FN2O5S/c1-5-13-36-27(35)25-16(4)30-28(37-25)31-22(18-11-8-17(6-2)9-12-18)21(24(33)26(31)34)23(32)19-10-7-15(3)20(29)14-19/h5,7-12,14,22,32H,1,6,13H2,2-4H3/t22-/m0/s1.
What are the key properties of prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 520.58 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 27301629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).