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

C37H32N4O5S — CID 5270308

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5270308) has the molecular formula C37H32N4O5S and a molecular weight of 644.75 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5270308
• Molecular Formula: C37H32N4O5S
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.21
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C37H32N4O5S/c1-5-45-27-19-25(14-15-26(27)46-20-24-11-7-6-8-12-24)33-30(34(42)32-23(4)38-29-13-9-10-16-40(29)32)35(43)36(44)41(33)37-39-31-22(3)17-21(2)18-28(31)47-37/h6-19,33,42H,5,20H2,1-4H3
• InChIKey: AWQCCYDTEQNKBB-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	7.47
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 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 5270308) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)ccc1OCc1ccccc1.

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

The InChIKey is AWQCCYDTEQNKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O5S/c1-5-45-27-19-25(14-15-26(27)46-20-24-11-7-6-8-12-24)33-30(34(42)32-23(4)38-29-13-9-10-16-40(29)32)35(43)36(44)41(33)37-39-31-22(3)17-21(2)18-28(31)47-37/h6-19,33,42H,5,20H2,1-4H3.

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 644.75 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5270308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).