methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate

C32H30N2O6S — CID 6122739

About methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 6122739) has the molecular formula C32H30N2O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 6122739
• Molecular Formula: C32H30N2O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.18
• IUPAC Name: methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc(C(=O)OC)cc2)c1
• InChI: InChI=1S/C32H30N2O6S/c1-5-6-14-40-23-9-7-8-22(17-23)28(35)25-27(20-10-12-21(13-11-20)31(38)39-4)34(30(37)29(25)36)32-33-26-19(3)15-18(2)16-24(26)41-32/h7-13,15-17,27,35H,5-6,14H2,1-4H3/b28-25+
• InChIKey: RCIYEHKYRJQBOR-AZPGRJICSA-N
• XLogP: 6.50
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 6122739) is methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate.

What is the SMILES notation for methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The canonical SMILES for methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is CCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc(C(=O)OC)cc2)c1.

What is the InChIKey of methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?

The InChIKey is RCIYEHKYRJQBOR-AZPGRJICSA-N. The full InChI is InChI=1S/C32H30N2O6S/c1-5-6-14-40-23-9-7-8-22(17-23)28(35)25-27(20-10-12-21(13-11-20)31(38)39-4)34(30(37)29(25)36)32-33-26-19(3)15-18(2)16-24(26)41-32/h7-13,15-17,27,35H,5-6,14H2,1-4H3/b28-25+.

What are the key properties of methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate?

methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 570.67 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3E)-3-[(3-butoxyphenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 6122739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).