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

C24H16ClN3O6S — CID 58286074

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

(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 58286074) has the molecular formula C24H16ClN3O6S and a molecular weight of 509.93 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 58286074
• Molecular Formula: C24H16ClN3O6S
• Molecular Weight: 509.93 g/mol
• Exact Mass: 509.04
• IUPAC Name: (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2ccc(Cl)cc2)c(C)o1
• InChI: InChI=1S/C24H16ClN3O6S/c1-11-9-16(12(2)34-11)21(29)19-20(13-3-5-14(25)6-4-13)27(23(31)22(19)30)24-26-17-8-7-15(28(32)33)10-18(17)35-24/h3-10,20,29H,1-2H3/b21-19+
• InChIKey: ZWLNAQSOTYPDLE-XUTLUUPISA-N
• XLogP: 5.69
• TPSA: 126.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.93
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 58286074) is (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2ccc(Cl)cc2)c(C)o1.

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

The InChIKey is ZWLNAQSOTYPDLE-XUTLUUPISA-N. The full InChI is InChI=1S/C24H16ClN3O6S/c1-11-9-16(12(2)34-11)21(29)19-20(13-3-5-14(25)6-4-13)27(23(31)22(19)30)24-26-17-8-7-15(28(32)33)10-18(17)35-24/h3-10,20,29H,1-2H3/b21-19+.

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

(4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 509.93 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-chlorophenyl)-4-[(2,5-dimethylfuran-3-yl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 58286074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).