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

C30H28N2O4S — CID 108715078

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

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 108715078) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108715078
• Molecular Formula: C30H28N2O4S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.18
• IUPAC Name: (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(C(C)C)cc3s2)C1c1cccc(C)c1
• InChI: InChI=1S/C30H28N2O4S/c1-16(2)19-10-11-22-24(15-19)37-30(31-22)32-26(20-8-6-7-17(3)13-20)25(28(34)29(32)35)27(33)21-14-18(4)9-12-23(21)36-5/h6-16,26,33H,1-5H3/b27-25+
• InChIKey: OQRWWSUXIVTHGT-IMVLJIQESA-N
• XLogP: 6.67
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	6.67
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 (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 108715078) is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(C(C)C)cc3s2)C1c1cccc(C)c1.

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

The InChIKey is OQRWWSUXIVTHGT-IMVLJIQESA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-16(2)19-10-11-22-24(15-19)37-30(31-22)32-26(20-8-6-7-17(3)13-20)25(28(34)29(32)35)27(33)21-14-18(4)9-12-23(21)36-5/h6-16,26,33H,1-5H3/b27-25+.

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

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 512.63 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)-1-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).