(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C26H19ClN2O4S — CID 108715111

About (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108715111) has the molecular formula C26H19ClN2O4S and a molecular weight of 490.97 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108715111
• Molecular Formula: C26H19ClN2O4S
• Molecular Weight: 490.97 g/mol
• Exact Mass: 490.08
• IUPAC Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1cccc(C)c1
• InChI: InChI=1S/C26H19ClN2O4S/c1-14-6-5-7-15(12-14)22-21(23(30)17-8-3-4-9-19(17)33-2)24(31)25(32)29(22)26-28-18-11-10-16(27)13-20(18)34-26/h3-13,22,30H,1-2H3/b23-21+
• InChIKey: RPMAZTAZWBJMIQ-XTQSDGFTSA-N
• XLogP: 5.89
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.97
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108715111) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1cccc(C)c1.

What is the InChIKey of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is RPMAZTAZWBJMIQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H19ClN2O4S/c1-14-6-5-7-15(12-14)22-21(23(30)17-8-3-4-9-19(17)33-2)24(31)25(32)29(22)26-28-18-11-10-16(27)13-20(18)34-26/h3-13,22,30H,1-2H3/b23-21+.

What are the key properties of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 490.97 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).