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

C32H30N4O5S — CID 5270305

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

5-(3,4-diethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5270305) has the molecular formula C32H30N4O5S and a molecular weight of 582.68 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3,4-diethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5270305
• Molecular Formula: C32H30N4O5S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.19
• IUPAC Name: 5-(3,4-diethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC
• InChI: InChI=1S/C32H30N4O5S/c1-6-40-21-12-11-20(16-22(21)41-7-2)28-25(29(37)27-19(5)33-24-10-8-9-13-35(24)27)30(38)31(39)36(28)32-34-26-18(4)14-17(3)15-23(26)42-32/h8-16,28,37H,6-7H2,1-5H3
• InChIKey: KUXKYTYMJPSYOZ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	6.29
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 5-(3,4-diethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3,4-diethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 5270305) is 5-(3,4-diethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3,4-diethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OCC.

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

The InChIKey is KUXKYTYMJPSYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O5S/c1-6-40-21-12-11-20(16-22(21)41-7-2)28-25(29(37)27-19(5)33-24-10-8-9-13-35(24)27)30(38)31(39)36(28)32-34-26-18(4)14-17(3)15-23(26)42-32/h8-16,28,37H,6-7H2,1-5H3.

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

5-(3,4-diethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 582.68 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-diethoxyphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5270305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).