methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C28H22N2O5S — CID 4239928

About methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 4239928) has the molecular formula C28H22N2O5S and a molecular weight of 498.56 g/mol. Its IUPAC name is methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• PubChem CID: 4239928
• Molecular Formula: C28H22N2O5S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.12
• IUPAC Name: methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1
• InChI: InChI=1S/C28H22N2O5S/c1-15-13-16(2)22-20(14-15)36-28(29-22)30-23(17-9-11-19(12-10-17)27(34)35-3)21(25(32)26(30)33)24(31)18-7-5-4-6-8-18/h4-14,23,31H,1-3H3
• InChIKey: VIFQCDUVERJQKB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.33
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 methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?

The IUPAC name of methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 4239928) is methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1.

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

The InChIKey is VIFQCDUVERJQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5S/c1-15-13-16(2)22-20(14-15)36-28(29-22)30-23(17-9-11-19(12-10-17)27(34)35-3)21(25(32)26(30)33)24(31)18-7-5-4-6-8-18/h4-14,23,31H,1-3H3.

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

methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 498.56 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 4239928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).