(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C23H15ClN2O5S — CID 6197460

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 6197460) has the molecular formula C23H15ClN2O5S and a molecular weight of 466.90 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 6197460
• Molecular Formula: C23H15ClN2O5S
• Molecular Weight: 466.90 g/mol
• Exact Mass: 466.04
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)C3c3ccco3)sc2c1
• InChI: InChI=1S/C23H15ClN2O5S/c1-30-14-8-9-15-17(11-14)32-23(25-15)26-19(16-3-2-10-31-16)18(21(28)22(26)29)20(27)12-4-6-13(24)7-5-12/h2-11,19,27H,1H3/b20-18+
• InChIKey: USGJFXXSFKPWJZ-CZIZESTLSA-N
• XLogP: 5.18
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.90
LogP ≤ 5	5.18
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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 6197460) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(Cl)cc4)C3c3ccco3)sc2c1.

What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is USGJFXXSFKPWJZ-CZIZESTLSA-N. The full InChI is InChI=1S/C23H15ClN2O5S/c1-30-14-8-9-15-17(11-14)32-23(25-15)26-19(16-3-2-10-31-16)18(21(28)22(26)29)20(27)12-4-6-13(24)7-5-12/h2-11,19,27H,1H3/b20-18+.

What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 466.90 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6197460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).