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

C26H19ClN2O5S — CID 6311949

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6311949) has the molecular formula C26H19ClN2O5S and a molecular weight of 506.97 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6311949
• Molecular Formula: C26H19ClN2O5S
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.07
• IUPAC Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc(OC)c2)c1
• InChI: InChI=1S/C26H19ClN2O5S/c1-33-17-7-3-5-14(11-17)22-21(23(30)15-6-4-8-18(12-15)34-2)24(31)25(32)29(22)26-28-19-10-9-16(27)13-20(19)35-26/h3-13,22,30H,1-2H3/b23-21+
• InChIKey: APAIUUROXLDLCC-XTQSDGFTSA-N
• XLogP: 5.59
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 6311949) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(Cl)cc4s3)C2c2cccc(OC)c2)c1.

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

The InChIKey is APAIUUROXLDLCC-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H19ClN2O5S/c1-33-17-7-3-5-14(11-17)22-21(23(30)15-6-4-8-18(12-15)34-2)24(31)25(32)29(22)26-28-19-10-9-16(27)13-20(19)35-26/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-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 506.97 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6311949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).