1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

C34H33ClN4O5S — CID 4703742

About 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione

1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 4703742) has the molecular formula C34H33ClN4O5S and a molecular weight of 645.18 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 4703742
• Molecular Formula: C34H33ClN4O5S
• Molecular Weight: 645.18 g/mol
• Exact Mass: 644.19
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCCC(C)C
• InChI: InChI=1S/C34H33ClN4O5S/c1-6-43-25-16-21(9-12-24(25)44-15-13-18(2)3)29-27(30(40)28-20(5)38-14-7-8-19(4)32(38)37-28)31(41)33(42)39(29)34-36-23-11-10-22(35)17-26(23)45-34/h7-12,14,16-18,29,40H,6,13,15H2,1-5H3
• InChIKey: BJTSDIWFMYXQAQ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.18
LogP ≤ 5	7.66
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-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione (CID 4703742) is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)ccc1OCCC(C)C.

What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is BJTSDIWFMYXQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4O5S/c1-6-43-25-16-21(9-12-24(25)44-15-13-18(2)3)29-27(30(40)28-20(5)38-14-7-8-19(4)32(38)37-28)31(41)33(42)39(29)34-36-23-11-10-22(35)17-26(23)45-34/h7-12,14,16-18,29,40H,6,13,15H2,1-5H3.

What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione?

1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 645.18 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4703742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).