2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one

C21H16ClN3O2S2 — CID 52921088

About 2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one

2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one (PubChem CID 52921088) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is 2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one
• PubChem CID: 52921088
• Molecular Formula: C21H16ClN3O2S2
• Molecular Weight: 441.97 g/mol
• Exact Mass: 441.04
• IUPAC Name: 2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one
• SMILES: COc1ccc2nc(N3C(=O)C(C)SC3c3cc4ccccc4nc3Cl)sc2c1
• InChI: InChI=1S/C21H16ClN3O2S2/c1-11-19(26)25(21-24-16-8-7-13(27-2)10-17(16)29-21)20(28-11)14-9-12-5-3-4-6-15(12)23-18(14)22/h3-11,20H,1-2H3
• InChIKey: FKWLZDXJCPXENY-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.97
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one?

The IUPAC name of 2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one (CID 52921088) is 2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one is COc1ccc2nc(N3C(=O)C(C)SC3c3cc4ccccc4nc3Cl)sc2c1.

What is the InChIKey of 2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one?

The InChIKey is FKWLZDXJCPXENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-11-19(26)25(21-24-16-8-7-13(27-2)10-17(16)29-21)20(28-11)14-9-12-5-3-4-6-15(12)23-18(14)22/h3-11,20H,1-2H3.

What are the key properties of 2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one?

2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 441.97 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloroquinolin-3-yl)-3-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 52921088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).