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

C26H29N3O5S — CID 50861968

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

(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 50861968) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-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-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50861968
• Molecular Formula: C26H29N3O5S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.18
• IUPAC Name: (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCN1c2cc(OC)c(/C=C3/SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H29N3O5S/c1-6-28-21-13-22(34-5)18(11-20(21)16(2)14-26(28,3)4)12-23-24(30)27(25(31)35-23)15-17-7-9-19(10-8-17)29(32)33/h7-13,16H,6,14-15H2,1-5H3/b23-12+
• InChIKey: LCKRSIDYSHIPCP-FSJBWODESA-N
• XLogP: 5.95
• TPSA: 92.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(4-nitrophenyl)methyl]-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-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 50861968) is (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-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-[(4-nitrophenyl)methyl]-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-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCN1c2cc(OC)c(/C=C3/SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)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-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is LCKRSIDYSHIPCP-FSJBWODESA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-6-28-21-13-22(34-5)18(11-20(21)16(2)14-26(28,3)4)12-23-24(30)27(25(31)35-23)15-17-7-9-19(10-8-17)29(32)33/h7-13,16H,6,14-15H2,1-5H3/b23-12+.

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

(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 495.60 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50861968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).