(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

C29H24Cl2N2O5S — CID 108714930

IUPAC(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(C)c(C)cc4s3)C2c2cccc(C)c2)c(OC)c1Cl
InChIInChI=1S/C29H24Cl2N2O5S/c1-13-7-6-8-16(9-13)23-21(24(34)17-12-18(30)27(38-5)22(31)26(17)37-4)25(35)28(36)33(23)29-32-19-10-14(2)15(3)11-20(19)39-29/h6-12,23,34H,1-5H3/b24-21+
InChIKeyNWDHZHQSHXGLKZ-DARPEHSRSA-N
MW583.49 g/mol
LogP7.17
Rot. Bonds5

About (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714930) has the molecular formula C29H24Cl2N2O5S and a molecular weight of 583.49 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108714930
Molecular FormulaC29H24Cl2N2O5S
Molecular Weight583.49 g/mol
Exact Mass582.08
IUPAC Name(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(C)c(C)cc4s3)C2c2cccc(C)c2)c(OC)c1Cl
InChIInChI=1S/C29H24Cl2N2O5S/c1-13-7-6-8-16(9-13)23-21(24(34)17-12-18(30)27(38-5)22(31)26(17)37-4)25(35)28(36)33(23)29-32-19-10-14(2)15(3)11-20(19)39-29/h6-12,23,34H,1-5H3/b24-21+
InChIKeyNWDHZHQSHXGLKZ-DARPEHSRSA-N
XLogP7.17
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.49
LogP ≤ 57.17
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'}

Analyze (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)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

(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714872
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714856
(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714891
(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714860
(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714885
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108715111
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714931
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714887
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714622
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714861
(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714899
(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108714918

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714930) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(C)c(C)cc4s3)C2c2cccc(C)c2)c(OC)c1Cl.
What is the InChIKey of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is NWDHZHQSHXGLKZ-DARPEHSRSA-N. The full InChI is InChI=1S/C29H24Cl2N2O5S/c1-13-7-6-8-16(9-13)23-21(24(34)17-12-18(30)27(38-5)22(31)26(17)37-4)25(35)28(36)33(23)29-32-19-10-14(2)15(3)11-20(19)39-29/h6-12,23,34H,1-5H3/b24-21+.
What are the key properties of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 583.49 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).