(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C23H17FN2O4S — CID 6170356

IUPAC(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nccs2)c1
InChIInChI=1S/C23H17FN2O4S/c1-2-11-30-17-5-3-4-15(13-17)19-18(20(27)14-6-8-16(24)9-7-14)21(28)22(29)26(19)23-25-10-12-31-23/h2-10,12-13,19,27H,1,11H2/b20-18+
InChIKeySJVKYPUSAFDLMT-CZIZESTLSA-N
MW436.46 g/mol
LogP4.47
Rot. Bonds6

About (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6170356) has the molecular formula C23H17FN2O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID6170356
Molecular FormulaC23H17FN2O4S
Molecular Weight436.46 g/mol
Exact Mass436.09
IUPAC Name(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nccs2)c1
InChIInChI=1S/C23H17FN2O4S/c1-2-11-30-17-5-3-4-15(13-17)19-18(20(27)14-6-8-16(24)9-7-14)21(28)22(29)26(19)23-25-10-12-31-23/h2-10,12-13,19,27H,1,11H2/b20-18+
InChIKeySJVKYPUSAFDLMT-CZIZESTLSA-N
XLogP4.47
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.47
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3257598
(4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98189525
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6170363
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3553695
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
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6197425
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
5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3835495
(4E)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6170360
(4Z)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 51048289
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6117917
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3435764

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 6170356) is (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nccs2)c1.
What is the InChIKey of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is SJVKYPUSAFDLMT-CZIZESTLSA-N. The full InChI is InChI=1S/C23H17FN2O4S/c1-2-11-30-17-5-3-4-15(13-17)19-18(20(27)14-6-8-16(24)9-7-14)21(28)22(29)26(19)23-25-10-12-31-23/h2-10,12-13,19,27H,1,11H2/b20-18+.
What are the key properties of (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 436.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6170356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).