4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C21H14FN3O5S — CID 74636405

IUPAC4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C21H14FN3O5S/c1-11-2-3-13(10-15(11)22)18(26)16-17(12-4-6-14(7-5-12)25(29)30)24(20(28)19(16)27)21-23-8-9-31-21/h2-10,17,26H,1H3
InChIKeyOJRAWCNCVSXQCX-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.13
Rot. Bonds4

About 4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 74636405) has the molecular formula C21H14FN3O5S and a molecular weight of 439.42 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID74636405
Molecular FormulaC21H14FN3O5S
Molecular Weight439.42 g/mol
Exact Mass439.06
IUPAC Name4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C21H14FN3O5S/c1-11-2-3-13(10-15(11)22)18(26)16-17(12-4-6-14(7-5-12)25(29)30)24(20(28)19(16)27)21-23-8-9-31-21/h2-10,17,26H,1H3
InChIKeyOJRAWCNCVSXQCX-UHFFFAOYSA-N
XLogP4.13
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.13
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

(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 45125322
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41039674
5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2890186
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 2868977
(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
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 980045
(4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98325869
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40846278
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1334872
(4E)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 45127188
5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3835495

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 74636405) is 4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc([N+](=O)[O-])cc2)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is OJRAWCNCVSXQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O5S/c1-11-2-3-13(10-15(11)22)18(26)16-17(12-4-6-14(7-5-12)25(29)30)24(20(28)19(16)27)21-23-8-9-31-21/h2-10,17,26H,1H3.
What are the key properties of 4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 439.42 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 74636405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).