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

C26H15Cl3N4O3S — CID 6319562

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6319562) has the molecular formula C26H15Cl3N4O3S and a molecular weight of 569.86 g/mol. Its IUPAC name is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6319562
• Molecular Formula: C26H15Cl3N4O3S
• Molecular Weight: 569.86 g/mol
• Exact Mass: 567.99
• IUPAC Name: (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H15Cl3N4O3S/c1-12-21(32-9-3-2-4-19(32)30-12)23(34)20-22(13-5-7-15(28)16(29)10-13)33(25(36)24(20)35)26-31-17-8-6-14(27)11-18(17)37-26/h2-11,22,34H,1H3/b23-20+
• InChIKey: GJEZNMNFTNHRSC-BSYVCWPDSA-N
• XLogP: 6.84
• 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	569.86
LogP ≤ 5	6.84
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)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 6319562) is (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is GJEZNMNFTNHRSC-BSYVCWPDSA-N. The full InChI is InChI=1S/C26H15Cl3N4O3S/c1-12-21(32-9-3-2-4-19(32)30-12)23(34)20-22(13-5-7-15(28)16(29)10-13)33(25(36)24(20)35)26-31-17-8-6-14(27)11-18(17)37-26/h2-11,22,34H,1H3/b23-20+.

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

(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 569.86 g/mol, XLogP of 6.84, 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)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6319562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).