methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C21H15FN2O5S2 — CID 3412686

IUPACmethyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)C2c2cccs2)nc1C
InChIInChI=1S/C21H15FN2O5S2/c1-10-18(20(28)29-2)31-21(23-10)24-15(13-4-3-9-30-13)14(17(26)19(24)27)16(25)11-5-7-12(22)8-6-11/h3-9,15,25H,1-2H3
InChIKeyOXARCYNSLOEVDY-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.07
Rot. Bonds4

About methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3412686) has the molecular formula C21H15FN2O5S2 and a molecular weight of 458.49 g/mol. Its IUPAC name is methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3412686
Molecular FormulaC21H15FN2O5S2
Molecular Weight458.49 g/mol
Exact Mass458.04
IUPAC Namemethyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)C2c2cccs2)nc1C
InChIInChI=1S/C21H15FN2O5S2/c1-10-18(20(28)29-2)31-21(23-10)24-15(13-4-3-9-30-13)14(17(26)19(24)27)16(25)11-5-7-12(22)8-6-11/h3-9,15,25H,1-2H3
InChIKeyOXARCYNSLOEVDY-UHFFFAOYSA-N
XLogP4.07
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.07
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2918809
methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3735799
methyl 2-[(4E)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6191421
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-[(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6190602
methyl 2-[4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5169510
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-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1325080
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-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4633384
methyl 2-[2-(3-butoxyphenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4633555

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3412686) is methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)C2c2cccs2)nc1C.
What is the InChIKey of methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OXARCYNSLOEVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O5S2/c1-10-18(20(28)29-2)31-21(23-10)24-15(13-4-3-9-30-13)14(17(26)19(24)27)16(25)11-5-7-12(22)8-6-11/h3-9,15,25H,1-2H3.
What are the key properties of methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3412686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).