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

C23H30N2O3S — CID 50864074

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

(5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 50864074) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 50864074
• Molecular Formula: C23H30N2O3S
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.20
• IUPAC Name: (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• SMILES: C=CCN1C(=O)S/C(=C/c2cc3c(cc2OC)N(CCC)C(C)(C)CC3C)C1=O
• InChI: InChI=1S/C23H30N2O3S/c1-7-9-24-21(26)20(29-22(24)27)12-16-11-17-15(3)14-23(4,5)25(10-8-2)18(17)13-19(16)28-6/h7,11-13,15H,1,8-10,14H2,2-6H3/b20-12+
• InChIKey: KDOCFUSCHPESOK-UDWIEESQSA-N
• XLogP: 5.42
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	5.42
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': 'isolated_alkene', '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-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 50864074) is (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cc3c(cc2OC)N(CCC)C(C)(C)CC3C)C1=O.

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

The InChIKey is KDOCFUSCHPESOK-UDWIEESQSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-7-9-24-21(26)20(29-22(24)27)12-16-11-17-15(3)14-23(4,5)25(10-8-2)18(17)13-19(16)28-6/h7,11-13,15H,1,8-10,14H2,2-6H3/b20-12+.

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

(5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 414.57 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50864074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).