(5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C24H22Cl2N2O2S — CID 50865088

About (5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50865088) has the molecular formula C24H22Cl2N2O2S and a molecular weight of 473.43 g/mol. Its IUPAC name is (5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50865088
• Molecular Formula: C24H22Cl2N2O2S
• Molecular Weight: 473.43 g/mol
• Exact Mass: 472.08
• IUPAC Name: (5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=C3/SC(=O)N(Cc4ccccc4Cl)C3=O)cc21
• InChI: InChI=1S/C24H22Cl2N2O2S/c1-14-12-24(2,3)27(4)20-11-19(26)16(9-17(14)20)10-21-22(29)28(23(30)31-21)13-15-7-5-6-8-18(15)25/h5-12H,13H2,1-4H3/b21-10+
• InChIKey: NSLONAMVRJWXHP-UFFVCSGVSA-N
• XLogP: 6.86
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50865088) is (5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=C3/SC(=O)N(Cc4ccccc4Cl)C3=O)cc21.

What is the InChIKey of (5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is NSLONAMVRJWXHP-UFFVCSGVSA-N. The full InChI is InChI=1S/C24H22Cl2N2O2S/c1-14-12-24(2,3)27(4)20-11-19(26)16(9-17(14)20)10-21-22(29)28(23(30)31-21)13-15-7-5-6-8-18(15)25/h5-12H,13H2,1-4H3/b21-10+.

What are the key properties of (5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 473.43 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chlorophenyl)methyl]-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50865088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).