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

C22H17N3O5S — CID 5088636

IUPAC4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H17N3O5S/c1-12-6-7-13(2)16(10-12)19(26)17-18(14-4-3-5-15(11-14)25(29)30)24(21(28)20(17)27)22-23-8-9-31-22/h3-11,18,26H,1-2H3
InChIKeyQAZAJZBQZFZVAR-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.29
Rot. Bonds4

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

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 5088636) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID5088636
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H17N3O5S/c1-12-6-7-13(2)16(10-12)19(26)17-18(14-4-3-5-15(11-14)25(29)30)24(21(28)20(17)27)22-23-8-9-31-22/h3-11,18,26H,1-2H3
InChIKeyQAZAJZBQZFZVAR-UHFFFAOYSA-N
XLogP4.29
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.29
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

(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1334872
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5089005
(5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40846278
5-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5089002
4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 4262555
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6267129
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5088815
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3511571
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3383631
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6123059
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5088302
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1324992

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 5088636) is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is QAZAJZBQZFZVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-12-6-7-13(2)16(10-12)19(26)17-18(14-4-3-5-15(11-14)25(29)30)24(21(28)20(17)27)22-23-8-9-31-22/h3-11,18,26H,1-2H3.
What are the key properties of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 435.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5088636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).