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

C25H20FN3O5S — CID 27349650

IUPACprop-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
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)[C@@H]2c2cccnc2)nc1C
InChIInChI=1S/C25H20FN3O5S/c1-4-10-34-24(33)22-14(3)28-25(35-22)29-19(16-6-5-9-27-12-16)18(21(31)23(29)32)20(30)15-8-7-13(2)17(26)11-15/h4-9,11-12,19,30H,1,10H2,2-3H3/t19-/m0/s1
InChIKeyARPYCGVMDUIHJQ-IBGZPJMESA-N
MW493.52 g/mol
LogP4.26
Rot. Bonds6

About 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

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 (PubChem CID 27349650) has the molecular formula C25H20FN3O5S and a molecular weight of 493.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID27349650
Molecular FormulaC25H20FN3O5S
Molecular Weight493.52 g/mol
Exact Mass493.11
IUPAC Nameprop-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
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)[C@@H]2c2cccnc2)nc1C
InChIInChI=1S/C25H20FN3O5S/c1-4-10-34-24(33)22-14(3)28-25(35-22)29-19(16-6-5-9-27-12-16)18(21(31)23(29)32)20(30)15-8-7-13(2)17(26)11-15/h4-9,11-12,19,30H,1,10H2,2-3H3/t19-/m0/s1
InChIKeyARPYCGVMDUIHJQ-IBGZPJMESA-N
XLogP4.26
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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-[(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-[(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-[(2S)-2-(4-ethylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27301629
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-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123761
ethyl 2-[4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3755256
prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6170353
ethyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 41085279
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
prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4055592
prop-2-enyl 2-[3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3274089

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)[C@@H]2c2cccnc2)nc1C.
What is the InChIKey of 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?
The InChIKey is ARPYCGVMDUIHJQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20FN3O5S/c1-4-10-34-24(33)22-14(3)28-25(35-22)29-19(16-6-5-9-27-12-16)18(21(31)23(29)32)20(30)15-8-7-13(2)17(26)11-15/h4-9,11-12,19,30H,1,10H2,2-3H3/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 27349650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).