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

C23H17FN2O4S — CID 98189525

IUPAC(4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C23H17FN2O4S/c1-2-12-30-15-9-7-14(8-10-15)20(27)18-19(16-5-3-4-6-17(16)24)26(22(29)21(18)28)23-25-11-13-31-23/h2-11,13,19,27H,1,12H2/b20-18+/t19-/m0/s1
InChIKeyPILJPTYWYSDKLE-WOOAAIBNSA-N
MW436.46 g/mol
LogP4.47
Rot. Bonds6

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

(4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98189525) has the molecular formula C23H17FN2O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is (4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID98189525
Molecular FormulaC23H17FN2O4S
Molecular Weight436.46 g/mol
Exact Mass436.09
IUPAC Name(4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C23H17FN2O4S/c1-2-12-30-15-9-7-14(8-10-15)20(27)18-19(16-5-3-4-6-17(16)24)26(22(29)21(18)28)23-25-11-13-31-23/h2-11,13,19,27H,1,12H2/b20-18+/t19-/m0/s1
InChIKeyPILJPTYWYSDKLE-WOOAAIBNSA-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

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6170356
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3553695
4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3257598
(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
5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3377928
(5R)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41201572
5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3835495
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 7460970
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1177228
1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3397610
(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6010217
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1337601

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 98189525) is (4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccccc2F)cc1.
What is the InChIKey of (4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is PILJPTYWYSDKLE-WOOAAIBNSA-N. The full InChI is InChI=1S/C23H17FN2O4S/c1-2-12-30-15-9-7-14(8-10-15)20(27)18-19(16-5-3-4-6-17(16)24)26(22(29)21(18)28)23-25-11-13-31-23/h2-11,13,19,27H,1,12H2/b20-18+/t19-/m0/s1.
What are the key properties of (4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
(4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-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,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98189525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).