(5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C21H25ClN2O2S — CID 50867119

About (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 50867119) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 50867119
• Molecular Formula: C21H25ClN2O2S
• Molecular Weight: 404.96 g/mol
• Exact Mass: 404.13
• IUPAC Name: (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: CCN1c2cc(Cl)c(/C=C3/SC(=O)N(C(C)C)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C21H25ClN2O2S/c1-7-23-17-10-16(22)14(8-15(17)13(4)11-21(23,5)6)9-18-19(25)24(12(2)3)20(26)27-18/h8-12H,7H2,1-6H3/b18-9+
• InChIKey: OFLUIJUUNXGULB-GIJQJNRQSA-N
• XLogP: 5.81
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.96
LogP ≤ 5	5.81
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)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 50867119) is (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CCN1c2cc(Cl)c(/C=C3/SC(=O)N(C(C)C)C3=O)cc2C(C)=CC1(C)C.

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

The InChIKey is OFLUIJUUNXGULB-GIJQJNRQSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-7-23-17-10-16(22)14(8-15(17)13(4)11-21(23,5)6)9-18-19(25)24(12(2)3)20(26)27-18/h8-12H,7H2,1-6H3/b18-9+.

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

(5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 404.96 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50867119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).