(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C21H26N2O2S — CID 132655638

About (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 132655638) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 132655638
• Molecular Formula: C21H26N2O2S
• Molecular Weight: 370.52 g/mol
• Exact Mass: 370.17
• IUPAC Name: (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• SMILES: C=CCN1C(=O)S/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3CC)C1=O
• InChI: InChI=1S/C21H26N2O2S/c1-6-10-22-19(24)18(26-20(22)25)12-15-8-9-17-16(11-15)14(3)13-21(4,5)23(17)7-2/h6,8-9,11-12,14H,1,7,10,13H2,2-5H3/b18-12-
• InChIKey: WHYBZJKIMWQZPA-PDGQHHTCSA-N
• XLogP: 5.02
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.52
LogP ≤ 5	5.02
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': '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 (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 132655638) is (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3CC)C1=O.

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

The InChIKey is WHYBZJKIMWQZPA-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-6-10-22-19(24)18(26-20(22)25)12-15-8-9-17-16(11-15)14(3)13-21(4,5)23(17)7-2/h6,8-9,11-12,14H,1,7,10,13H2,2-5H3/b18-12-.

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

(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 370.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 132655638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).