5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C20H13FN2O3S — CID 3835495

IUPAC5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nccs2)C(c2ccc(F)cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C20H13FN2O3S/c21-14-8-6-12(7-9-14)16-15(17(24)13-4-2-1-3-5-13)18(25)19(26)23(16)20-22-10-11-27-20/h1-11,16,24H
InChIKeyYZCGKNQJDQLDPI-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.91
Rot. Bonds3

About 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3835495) has the molecular formula C20H13FN2O3S and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID3835495
Molecular FormulaC20H13FN2O3S
Molecular Weight380.40 g/mol
Exact Mass380.06
IUPAC Name5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nccs2)C(c2ccc(F)cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C20H13FN2O3S/c21-14-8-6-12(7-9-14)16-15(17(24)13-4-2-1-3-5-13)18(25)19(26)23(16)20-22-10-11-27-20/h1-11,16,24H
InChIKeyYZCGKNQJDQLDPI-UHFFFAOYSA-N
XLogP3.91
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 980045
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1177228
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5428654
5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2890186
4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2927283
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5349308
(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 7182800
(4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5349551
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5428711
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1372376
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41039674
(5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41080858

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3835495) is 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nccs2)C(c2ccc(F)cc2)C1=C(O)c1ccccc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is YZCGKNQJDQLDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O3S/c21-14-8-6-12(7-9-14)16-15(17(24)13-4-2-1-3-5-13)18(25)19(26)23(16)20-22-10-11-27-20/h1-11,16,24H.
What are the key properties of 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 380.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3835495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).