1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

C24H18N2O4S — CID 3501402

About 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3501402) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 3501402
• Molecular Formula: C24H18N2O4S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.10
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cc(C)c2nc(N3C(=O)C(=O)C(=C(O)c4ccccc4)C3c3ccco3)sc2c1
• InChI: InChI=1S/C24H18N2O4S/c1-13-11-14(2)19-17(12-13)31-24(25-19)26-20(16-9-6-10-30-16)18(22(28)23(26)29)21(27)15-7-4-3-5-8-15/h3-12,20,27H,1-2H3
• InChIKey: MXJRGOCMSGJCGW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	5.13
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 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 3501402) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is Cc1cc(C)c2nc(N3C(=O)C(=O)C(=C(O)c4ccccc4)C3c3ccco3)sc2c1.

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

The InChIKey is MXJRGOCMSGJCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S/c1-13-11-14(2)19-17(12-13)31-24(25-19)26-20(16-9-6-10-30-16)18(22(28)23(26)29)21(27)15-7-4-3-5-8-15/h3-12,20,27H,1-2H3.

What are the key properties of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 430.49 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3501402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).