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

C23H19ClN2O3S — CID 3523322

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-12-4-6-15(7-5-12)19-18(20(27)16-8-10-17(24)11-9-16)21(28)22(29)26(19)23-25-13(2)14(3)30-23/h4-11,19,27H,1-3H3
InChIKeyCTHXWBFZDBUQQK-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.35
Rot. Bonds3

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

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 3523322) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID3523322
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-12-4-6-15(7-5-12)19-18(20(27)16-8-10-17(24)11-9-16)21(28)22(29)26(19)23-25-13(2)14(3)30-23/h4-11,19,27H,1-3H3
InChIKeyCTHXWBFZDBUQQK-UHFFFAOYSA-N
XLogP5.35
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.35
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

5-(4-chlorophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3805444
5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3424954
methyl 2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 126958536
(5R)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 27880433
(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6105042
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 2926034
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 2926132
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3833863
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98375448
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40839027
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3571820
(4E,5R)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98378729

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 3523322) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is CTHXWBFZDBUQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-12-4-6-15(7-5-12)19-18(20(27)16-8-10-17(24)11-9-16)21(28)22(29)26(19)23-25-13(2)14(3)30-23/h4-11,19,27H,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 438.94 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3523322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).