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

C26H16Cl2N4O3S — CID 5270161

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

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5270161) has the molecular formula C26H16Cl2N4O3S and a molecular weight of 535.41 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5270161
• Molecular Formula: C26H16Cl2N4O3S
• Molecular Weight: 535.41 g/mol
• Exact Mass: 534.03
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H16Cl2N4O3S/c1-13-21(31-11-3-2-4-19(31)29-13)23(33)20-22(14-5-7-15(27)8-6-14)32(25(35)24(20)34)26-30-17-10-9-16(28)12-18(17)36-26/h2-12,22,33H,1H3
• InChIKey: HFOWSWGXWLJKMK-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.41
LogP ≤ 5	6.19
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)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 5270161) is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(c2nc3ccc(Cl)cc3s2)C1c1ccc(Cl)cc1.

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

The InChIKey is HFOWSWGXWLJKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2N4O3S/c1-13-21(31-11-3-2-4-19(31)29-13)23(33)20-22(14-5-7-15(27)8-6-14)32(25(35)24(20)34)26-30-17-10-9-16(28)12-18(17)36-26/h2-12,22,33H,1H3.

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

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 535.41 g/mol, XLogP of 6.19, 3 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)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5270161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).