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

C29H23ClN4O3S — CID 4703711

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

1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 4703711) has the molecular formula C29H23ClN4O3S and a molecular weight of 543.05 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-(4-ethylphenyl)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-(4-ethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4703711
• Molecular Formula: C29H23ClN4O3S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.12
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C29H23ClN4O3S/c1-4-17-7-9-18(10-8-17)24-22(25(35)23-16(3)33-13-5-6-15(2)27(33)32-23)26(36)28(37)34(24)29-31-20-12-11-19(30)14-21(20)38-29/h5-14,24,35H,4H2,1-3H3
• InChIKey: FZFMEJQTWWSFKL-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	6.40
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 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)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-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 4703711) is 1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)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-(4-ethylphenyl)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-(4-ethylphenyl)pyrrolidine-2,3-dione is CCc1ccc(C2C(=C(O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1.

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-(4-ethylphenyl)pyrrolidine-2,3-dione?

The InChIKey is FZFMEJQTWWSFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O3S/c1-4-17-7-9-18(10-8-17)24-22(25(35)23-16(3)33-13-5-6-15(2)27(33)32-23)26(36)28(37)34(24)29-31-20-12-11-19(30)14-21(20)38-29/h5-14,24,35H,4H2,1-3H3.

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-(4-ethylphenyl)pyrrolidine-2,3-dione?

1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 543.05 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4703711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).