methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C24H19FN2O5S — CID 3735799

IUPACmethyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)C2c2ccc(C)cc2)nc1C
InChIInChI=1S/C24H19FN2O5S/c1-12-4-6-14(7-5-12)18-17(19(28)15-8-10-16(25)11-9-15)20(29)22(30)27(18)24-26-13(2)21(33-24)23(31)32-3/h4-11,18,28H,1-3H3
InChIKeyMEHRLQVRCGWYDP-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.31
Rot. Bonds4

About methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3735799) has the molecular formula C24H19FN2O5S and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3735799
Molecular FormulaC24H19FN2O5S
Molecular Weight466.49 g/mol
Exact Mass466.10
IUPAC Namemethyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)C2c2ccc(C)cc2)nc1C
InChIInChI=1S/C24H19FN2O5S/c1-12-4-6-14(7-5-12)18-17(19(28)15-8-10-16(25)11-9-15)20(29)22(30)27(18)24-26-13(2)21(33-24)23(31)32-3/h4-11,18,28H,1-3H3
InChIKeyMEHRLQVRCGWYDP-UHFFFAOYSA-N
XLogP4.31
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.31
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

methyl 2-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 987221
methyl 2-[(2S)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40984517
methyl 2-[(2S,3E)-2-(4-tert-butylphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98381488
methyl 2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 126958536
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
methyl 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 18812130
methyl 2-[3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5171624
methyl 2-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1325080
methyl 2-[3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3627368
acetic acid;methyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 45123634
methyl 2-[4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4552445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3735799) is methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)C2c2ccc(C)cc2)nc1C.
What is the InChIKey of methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is MEHRLQVRCGWYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O5S/c1-12-4-6-14(7-5-12)18-17(19(28)15-8-10-16(25)11-9-15)20(29)22(30)27(18)24-26-13(2)21(33-24)23(31)32-3/h4-11,18,28H,1-3H3.
What are the key properties of methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3735799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).