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

C29H36N2O4S — CID 50864020

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

(5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 50864020) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-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-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50864020
• Molecular Formula: C29H36N2O4S
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.24
• IUPAC Name: (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1c2cc(OC)c(/C=C3/SC(=O)N(CCOc4ccc(C)cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C29H36N2O4S/c1-7-12-31-24-17-25(34-6)21(15-23(24)20(3)18-29(31,4)5)16-26-27(32)30(28(33)36-26)13-14-35-22-10-8-19(2)9-11-22/h8-11,15-17,20H,7,12-14,18H2,1-6H3/b26-16+
• InChIKey: JWIFWHAUWONIHI-WGOQTCKBSA-N
• XLogP: 6.62
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-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-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 50864020) is (5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-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-[2-(4-methylphenoxy)ethyl]-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-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is CCCN1c2cc(OC)c(/C=C3/SC(=O)N(CCOc4ccc(C)cc4)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is JWIFWHAUWONIHI-WGOQTCKBSA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-7-12-31-24-17-25(34-6)21(15-23(24)20(3)18-29(31,4)5)16-26-27(32)30(28(33)36-26)13-14-35-22-10-8-19(2)9-11-22/h8-11,15-17,20H,7,12-14,18H2,1-6H3/b26-16+.

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

(5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 508.68 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50864020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).