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

C22H17IN2O3S — CID 5089005

IUPAC4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(I)cc2)c1
InChIInChI=1S/C22H17IN2O3S/c1-12-3-4-13(2)16(11-12)19(26)17-18(14-5-7-15(23)8-6-14)25(21(28)20(17)27)22-24-9-10-29-22/h3-11,18,26H,1-2H3
InChIKeyLAADWYFUFUDKMS-UHFFFAOYSA-N
MW516.36 g/mol
LogP4.99
Rot. Bonds3

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

4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 5089005) has the molecular formula C22H17IN2O3S and a molecular weight of 516.36 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID5089005
Molecular FormulaC22H17IN2O3S
Molecular Weight516.36 g/mol
Exact Mass516.00
IUPAC Name4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(I)cc2)c1
InChIInChI=1S/C22H17IN2O3S/c1-12-3-4-13(2)16(11-12)19(26)17-18(14-5-7-15(23)8-6-14)25(21(28)20(17)27)22-24-9-10-29-22/h3-11,18,26H,1-2H3
InChIKeyLAADWYFUFUDKMS-UHFFFAOYSA-N
XLogP4.99
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.36
LogP ≤ 54.99
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5089002
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]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5088636
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6267129
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3732378
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 980045
(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 5428749
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 41201550
(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 1033087
(5R)-5-(4-bromophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 6973257
(4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632957
(5R)-5-(4-chlorophenyl)-4-[(2-chlorophenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 25439727

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 5089005) is 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(I)cc2)c1.
What is the InChIKey of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is LAADWYFUFUDKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IN2O3S/c1-12-3-4-13(2)16(11-12)19(26)17-18(14-5-7-15(23)8-6-14)25(21(28)20(17)27)22-24-9-10-29-22/h3-11,18,26H,1-2H3.
What are the key properties of 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 516.36 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5089005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).