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

C22H30N2O3S — CID 50862037

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

(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 50862037) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• PubChem CID: 50862037
• Molecular Formula: C22H30N2O3S
• Molecular Weight: 402.56 g/mol
• Exact Mass: 402.20
• IUPAC Name: (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
• SMILES: CCN1c2cc(OC)c(/C=C3/SC(=O)N(C(C)C)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C22H30N2O3S/c1-8-23-17-11-18(27-7)15(9-16(17)14(4)12-22(23,5)6)10-19-20(25)24(13(2)3)21(26)28-19/h9-11,13-14H,8,12H2,1-7H3/b19-10+
• InChIKey: HHTICIKUUHBWHX-VXLYETTFSA-N
• XLogP: 5.25
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 50862037) is (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

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

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

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

The InChIKey is HHTICIKUUHBWHX-VXLYETTFSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-8-23-17-11-18(27-7)15(9-16(17)14(4)12-22(23,5)6)10-19-20(25)24(13(2)3)21(26)28-19/h9-11,13-14H,8,12H2,1-7H3/b19-10+.

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

(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 402.56 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50862037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).