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

C20H12FN3O5S — CID 2890186

IUPAC5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nccs2)C(c2ccc(F)cc2)C1=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12FN3O5S/c21-13-5-1-11(2-6-13)16-15(17(25)12-3-7-14(8-4-12)24(28)29)18(26)19(27)23(16)20-22-9-10-30-20/h1-10,16,25H
InChIKeyIKAYJVHHOOFIIS-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.82
Rot. Bonds4

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

5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 2890186) has the molecular formula C20H12FN3O5S and a molecular weight of 425.40 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID2890186
Molecular FormulaC20H12FN3O5S
Molecular Weight425.40 g/mol
Exact Mass425.05
IUPAC Name5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nccs2)C(c2ccc(F)cc2)C1=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12FN3O5S/c21-13-5-1-11(2-6-13)16-15(17(25)12-3-7-14(8-4-12)24(28)29)18(26)19(27)23(16)20-22-9-10-30-20/h1-10,16,25H
InChIKeyIKAYJVHHOOFIIS-UHFFFAOYSA-N
XLogP3.82
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41039674
(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
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2868977
5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3835495
4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 74636405
(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 45125322
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 980045
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1323383
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5428654
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1177228
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1334872

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 2890186) is 5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nccs2)C(c2ccc(F)cc2)C1=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is IKAYJVHHOOFIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O5S/c21-13-5-1-11(2-6-13)16-15(17(25)12-3-7-14(8-4-12)24(28)29)18(26)19(27)23(16)20-22-9-10-30-20/h1-10,16,25H.
What are the key properties of 5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 425.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2890186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).