prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H19FN2O5S — CID 4055592

IUPACprop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccccc2F)nc1C
InChIInChI=1S/C25H19FN2O5S/c1-3-13-33-24(32)22-14(2)27-25(34-22)28-19(16-11-7-8-12-17(16)26)18(21(30)23(28)31)20(29)15-9-5-4-6-10-15/h3-12,19,29H,1,13H2,2H3
InChIKeyFACBBYCSUMIADT-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.56
Rot. Bonds6

About prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4055592) has the molecular formula C25H19FN2O5S and a molecular weight of 478.50 g/mol. Its IUPAC name is prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4055592
Molecular FormulaC25H19FN2O5S
Molecular Weight478.50 g/mol
Exact Mass478.10
IUPAC Nameprop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccccc2F)nc1C
InChIInChI=1S/C25H19FN2O5S/c1-3-13-33-24(32)22-14(2)27-25(34-22)28-19(16-11-7-8-12-17(16)26)18(21(30)23(28)31)20(29)15-9-5-4-6-10-15/h3-12,19,29H,1,13H2,2H3
InChIKeyFACBBYCSUMIADT-UHFFFAOYSA-N
XLogP4.56
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
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': '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-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27301563
prop-2-enyl 2-[3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2918114
prop-2-enyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6123804
prop-2-enyl 2-[3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3316065
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
prop-2-enyl 2-[2-(4-chlorophenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4736577
prop-2-enyl 2-[(3E)-3-[hydroxy-(4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812477
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-[(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
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
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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 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) is prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccccc2F)nc1C.
What is the InChIKey of prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FACBBYCSUMIADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O5S/c1-3-13-33-24(32)22-14(2)27-25(34-22)28-19(16-11-7-8-12-17(16)26)18(21(30)23(28)31)20(29)15-9-5-4-6-10-15/h3-12,19,29H,1,13H2,2H3.
What are the key properties of prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 478.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[2-(2-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4055592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).