4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C30H24N4O4S — CID 5270248

About 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 5270248) has the molecular formula C30H24N4O4S and a molecular weight of 536.61 g/mol. Its IUPAC name is 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5270248
• Molecular Formula: C30H24N4O4S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.15
• IUPAC Name: 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1cccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1
• InChI: InChI=1S/C30H24N4O4S/c1-4-14-38-20-9-7-8-19(16-20)26-24(27(35)25-18(3)31-23-10-5-6-13-33(23)25)28(36)29(37)34(26)30-32-21-12-11-17(2)15-22(21)39-30/h4-13,15-16,26,35H,1,14H2,2-3H3
• InChIKey: HZYZTLODDHRHPJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	5.75
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 5270248) is 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1.

What is the InChIKey of 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is HZYZTLODDHRHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4S/c1-4-14-38-20-9-7-8-19(16-20)26-24(27(35)25-18(3)31-23-10-5-6-13-33(23)25)28(36)29(37)34(26)30-32-21-12-11-17(2)15-22(21)39-30/h4-13,15-16,26,35H,1,14H2,2-3H3.

What are the key properties of 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 536.61 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5270248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).