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

C28H21ClN4O3S — CID 6195055

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 6195055) has the molecular formula C28H21ClN4O3S and a molecular weight of 529.02 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6195055
• Molecular Formula: C28H21ClN4O3S
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.10
• IUPAC Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C28H21ClN4O3S/c1-14-6-8-17(9-7-14)23-21(24(34)22-16(3)32-12-4-5-15(2)26(32)31-22)25(35)27(36)33(23)28-30-19-11-10-18(29)13-20(19)37-28/h4-13,23,34H,1-3H3/b24-21+
• InChIKey: ZNKNVEYSKINPKR-DARPEHSRSA-N
• XLogP: 6.15
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	6.15
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 (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 6195055) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(\O)c3nc4c(C)cccn4c3C)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1.

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

The InChIKey is ZNKNVEYSKINPKR-DARPEHSRSA-N. The full InChI is InChI=1S/C28H21ClN4O3S/c1-14-6-8-17(9-7-14)23-21(24(34)22-16(3)32-12-4-5-15(2)26(32)31-22)25(35)27(36)33(23)28-30-19-11-10-18(29)13-20(19)37-28/h4-13,23,34H,1-3H3/b24-21+.

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 529.02 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6195055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).