(5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C24H34N2O2S — CID 50862730

About (5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50862730) has the molecular formula C24H34N2O2S and a molecular weight of 414.62 g/mol. Its IUPAC name is (5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50862730
• Molecular Formula: C24H34N2O2S
• Molecular Weight: 414.62 g/mol
• Exact Mass: 414.23
• IUPAC Name: (5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1c2cc(C)c(/C=C3\SC(=O)N(C(C)CC)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C24H34N2O2S/c1-8-10-25-20-11-15(3)18(12-19(20)16(4)14-24(25,6)7)13-21-22(27)26(17(5)9-2)23(28)29-21/h11-13,16-17H,8-10,14H2,1-7H3/b21-13-
• InChIKey: ORLVBEDWSBVMBT-BKUYFWCQSA-N
• XLogP: 6.33
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.62
LogP ≤ 5	6.33
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50862730) is (5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCN1c2cc(C)c(/C=C3\SC(=O)N(C(C)CC)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ORLVBEDWSBVMBT-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H34N2O2S/c1-8-10-25-20-11-15(3)18(12-19(20)16(4)14-24(25,6)7)13-21-22(27)26(17(5)9-2)23(28)29-21/h11-13,16-17H,8-10,14H2,1-7H3/b21-13-.

What are the key properties of (5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 414.62 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butan-2-yl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50862730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).