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

C31H24N2O3S — CID 108714891

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

(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714891) has the molecular formula C31H24N2O3S and a molecular weight of 504.61 g/mol. Its IUPAC name is (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108714891
• Molecular Formula: C31H24N2O3S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.15
• IUPAC Name: (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2c2nc3cc(C)c(C)cc3s2)c1
• InChI: InChI=1S/C31H24N2O3S/c1-17-8-6-11-21(14-17)27-26(28(34)23-13-7-10-20-9-4-5-12-22(20)23)29(35)30(36)33(27)31-32-24-15-18(2)19(3)16-25(24)37-31/h4-16,27,34H,1-3H3/b28-26+
• InChIKey: AAQSZTHRHRCTAJ-BYCLXTJYSA-N
• XLogP: 7.00
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714891) is (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2c2nc3cc(C)c(C)cc3s2)c1.

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

The InChIKey is AAQSZTHRHRCTAJ-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H24N2O3S/c1-17-8-6-11-21(14-17)27-26(28(34)23-13-7-10-20-9-4-5-12-22(20)23)29(35)30(36)33(27)31-32-24-15-18(2)19(3)16-25(24)37-31/h4-16,27,34H,1-3H3/b28-26+.

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

(4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 504.61 g/mol, XLogP of 7.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).