(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C30H28N2O7S — CID 6267609

About (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6267609) has the molecular formula C30H28N2O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6267609
• Molecular Formula: C30H28N2O7S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.16
• IUPAC Name: (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cc(C)ccc4C)C3c3cc(OC)c(OC)c(OC)c3)sc2c1
• InChI: InChI=1S/C30H28N2O7S/c1-15-7-8-16(2)19(11-15)26(33)24-25(17-12-21(37-4)28(39-6)22(13-17)38-5)32(29(35)27(24)34)30-31-20-10-9-18(36-3)14-23(20)40-30/h7-14,25,33H,1-6H3/b26-24+
• InChIKey: XOKVHGRZUUZIRW-SHHOIMCASA-N
• XLogP: 5.57
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 6267609) is (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cc(C)ccc4C)C3c3cc(OC)c(OC)c(OC)c3)sc2c1.

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

The InChIKey is XOKVHGRZUUZIRW-SHHOIMCASA-N. The full InChI is InChI=1S/C30H28N2O7S/c1-15-7-8-16(2)19(11-15)26(33)24-25(17-12-21(37-4)28(39-6)22(13-17)38-5)32(29(35)27(24)34)30-31-20-10-9-18(36-3)14-23(20)40-30/h7-14,25,33H,1-6H3/b26-24+.

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

(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 560.63 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6267609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).