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

C30H28N2O5S — CID 108714798

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

(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108714798) has the molecular formula C30H28N2O5S and a molecular weight of 528.63 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108714798
• Molecular Formula: C30H28N2O5S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.17
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C(C)C)c4)C3c3cccc(C)c3)sc2c1
• InChI: InChI=1S/C30H28N2O5S/c1-16(2)21-14-19(9-12-23(21)37-5)27(33)25-26(18-8-6-7-17(3)13-18)32(29(35)28(25)34)30-31-22-11-10-20(36-4)15-24(22)38-30/h6-16,26,33H,1-5H3/b27-25+
• InChIKey: GMICRPURZYYWKH-IMVLJIQESA-N
• XLogP: 6.37
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	6.37
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-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108714798) is (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C(C)C)c4)C3c3cccc(C)c3)sc2c1.

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

The InChIKey is GMICRPURZYYWKH-IMVLJIQESA-N. The full InChI is InChI=1S/C30H28N2O5S/c1-16(2)21-14-19(9-12-23(21)37-5)27(33)25-26(18-8-6-7-17(3)13-18)32(29(35)28(25)34)30-31-22-11-10-20(36-4)15-24(22)38-30/h6-16,26,33H,1-5H3/b27-25+.

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

(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 528.63 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108714798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).