(4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C25H16Cl2N2O3S — CID 98375308

IUPAC(4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H16Cl2N2O3S/c1-13-6-8-14(9-7-13)22(30)20-21(16-11-10-15(26)12-17(16)27)29(24(32)23(20)31)25-28-18-4-2-3-5-19(18)33-25/h2-12,21,30H,1H3/b22-20+/t21-/m0/s1
InChIKeyKROXEQSJRAEREW-MRJHHRETSA-N
MW495.39 g/mol
LogP6.54
Rot. Bonds3

About (4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98375308) has the molecular formula C25H16Cl2N2O3S and a molecular weight of 495.39 g/mol. Its IUPAC name is (4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID98375308
Molecular FormulaC25H16Cl2N2O3S
Molecular Weight495.39 g/mol
Exact Mass494.03
IUPAC Name(4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C25H16Cl2N2O3S/c1-13-6-8-14(9-7-13)22(30)20-21(16-11-10-15(26)12-17(16)27)29(24(32)23(20)31)25-28-18-4-2-3-5-19(18)33-25/h2-12,21,30H,1H3/b22-20+/t21-/m0/s1
InChIKeyKROXEQSJRAEREW-MRJHHRETSA-N
XLogP6.54
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.39
LogP ≤ 56.54
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'}

Analyze (4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 27880433
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40995469
(4E)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 23739745
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 41033316
1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 73217286
4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 3894437
(4E,5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 98316820
(4Z)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 17038295
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40941334
ethyl 2-[(2R)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98334132
(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

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 98375308) is (4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KROXEQSJRAEREW-MRJHHRETSA-N. The full InChI is InChI=1S/C25H16Cl2N2O3S/c1-13-6-8-14(9-7-13)22(30)20-21(16-11-10-15(26)12-17(16)27)29(24(32)23(20)31)25-28-18-4-2-3-5-19(18)33-25/h2-12,21,30H,1H3/b22-20+/t21-/m0/s1.
What are the key properties of (4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 495.39 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-(1,3-benzothiazol-2-yl)-5-(2,4-dichlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98375308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).