(4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C19H14N2O4S — CID 5389428

IUPAC(4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccs2)no1
InChIInChI=1S/C19H14N2O4S/c1-11-10-14(20-25-11)21-16(13-8-5-9-26-13)15(18(23)19(21)24)17(22)12-6-3-2-4-7-12/h2-10,16,22H,1H3/b17-15+
InChIKeyIUOOHRJWGMVCEK-BMRADRMJSA-N
MW366.40 g/mol
LogP3.67
Rot. Bonds3

About (4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 5389428) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID5389428
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name(4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccs2)no1
InChIInChI=1S/C19H14N2O4S/c1-11-10-14(20-25-11)21-16(13-8-5-9-26-13)15(18(23)19(21)24)17(22)12-6-3-2-4-7-12/h2-10,16,22H,1H3/b17-15+
InChIKeyIUOOHRJWGMVCEK-BMRADRMJSA-N
XLogP3.67
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.67
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 (4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 5389428) is (4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccs2)no1.
What is the InChIKey of (4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is IUOOHRJWGMVCEK-BMRADRMJSA-N. The full InChI is InChI=1S/C19H14N2O4S/c1-11-10-14(20-25-11)21-16(13-8-5-9-26-13)15(18(23)19(21)24)17(22)12-6-3-2-4-7-12/h2-10,16,22H,1H3/b17-15+.
What are the key properties of (4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 366.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(phenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 5389428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).