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

C24H23ClN2O2S — CID 99887281

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

(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 99887281) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 99887281
• Molecular Formula: C24H23ClN2O2S
• Molecular Weight: 438.98 g/mol
• Exact Mass: 438.12
• IUPAC Name: (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC1=CC(C)(C)N(C)c2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc21
• InChI: InChI=1S/C24H23ClN2O2S/c1-15-13-24(2,3)26(4)20-10-7-17(11-19(15)20)12-21-22(28)27(23(29)30-21)14-16-5-8-18(25)9-6-16/h5-13H,14H2,1-4H3/b21-12-
• InChIKey: OJRXTMCVTKCKKW-MTJSOVHGSA-N
• XLogP: 6.21
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.98
LogP ≤ 5	6.21
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 (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 99887281) is (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CC1=CC(C)(C)N(C)c2ccc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cc21.

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

The InChIKey is OJRXTMCVTKCKKW-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c1-15-13-24(2,3)26(4)20-10-7-17(11-19(15)20)12-21-22(28)27(23(29)30-21)14-16-5-8-18(25)9-6-16/h5-13H,14H2,1-4H3/b21-12-.

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

(5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 438.98 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-chlorophenyl)methyl]-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 99887281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).