4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C19H13FN2O4S — CID 3838392

IUPAC4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1cc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)C2c2cccs2)no1
InChIInChI=1S/C19H13FN2O4S/c1-10-9-14(21-26-10)22-16(13-3-2-8-27-13)15(18(24)19(22)25)17(23)11-4-6-12(20)7-5-11/h2-9,16,23H,1H3
InChIKeyUBMMQXOQRRKZOQ-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.81
Rot. Bonds3

About 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 3838392) has the molecular formula C19H13FN2O4S and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID3838392
Molecular FormulaC19H13FN2O4S
Molecular Weight384.39 g/mol
Exact Mass384.06
IUPAC Name4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1cc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)C2c2cccs2)no1
InChIInChI=1S/C19H13FN2O4S/c1-10-9-14(21-26-10)22-16(13-3-2-8-27-13)15(18(24)19(22)25)17(23)11-4-6-12(20)7-5-11/h2-9,16,23H,1H3
InChIKeyUBMMQXOQRRKZOQ-UHFFFAOYSA-N
XLogP3.81
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 3838392) is 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc(N2C(=O)C(=O)C(=C(O)c3ccc(F)cc3)C2c2cccs2)no1.
What is the InChIKey of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is UBMMQXOQRRKZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O4S/c1-10-9-14(21-26-10)22-16(13-3-2-8-27-13)15(18(24)19(22)25)17(23)11-4-6-12(20)7-5-11/h2-9,16,23H,1H3.
What are the key properties of 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 384.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3838392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).