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

C23H32N2O2S — CID 50862226

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

(5Z)-3-butan-2-yl-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50862226) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is (5Z)-3-butan-2-yl-5-[(2,2,4-trimethyl-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-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50862226
• Molecular Formula: C23H32N2O2S
• Molecular Weight: 400.59 g/mol
• Exact Mass: 400.22
• IUPAC Name: (5Z)-3-butan-2-yl-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1c2ccc(/C=C3\SC(=O)N(C(C)CC)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C23H32N2O2S/c1-7-11-24-19-10-9-17(12-18(19)15(3)14-23(24,5)6)13-20-21(26)25(16(4)8-2)22(27)28-20/h9-10,12-13,15-16H,7-8,11,14H2,1-6H3/b20-13-
• InChIKey: QGYXVQNUUGXBBC-MOSHPQCFSA-N
• XLogP: 6.02
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.59
LogP ≤ 5	6.02
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': '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-trimethyl-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-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50862226) is (5Z)-3-butan-2-yl-5-[(2,2,4-trimethyl-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-trimethyl-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-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCN1c2ccc(/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-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is QGYXVQNUUGXBBC-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-7-11-24-19-10-9-17(12-18(19)15(3)14-23(24,5)6)13-20-21(26)25(16(4)8-2)22(27)28-20/h9-10,12-13,15-16H,7-8,11,14H2,1-6H3/b20-13-.

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

(5Z)-3-butan-2-yl-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 400.59 g/mol, XLogP of 6.02, 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-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50862226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).