(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

C26H28ClFN2O2S — CID 50862213

About (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50862213) has the molecular formula C26H28ClFN2O2S and a molecular weight of 487.04 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50862213
• Molecular Formula: C26H28ClFN2O2S
• Molecular Weight: 487.04 g/mol
• Exact Mass: 486.15
• IUPAC Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-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(Cc4c(F)cccc4Cl)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H28ClFN2O2S/c1-5-11-30-22-10-9-17(12-18(22)16(2)14-26(30,3)4)13-23-24(31)29(25(32)33-23)15-19-20(27)7-6-8-21(19)28/h6-10,12-13,16H,5,11,14-15H2,1-4H3/b23-13+
• InChIKey: MLZKKZJOPQNEMQ-YDZHTSKRSA-N
• XLogP: 7.22
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.04
LogP ≤ 5	7.22
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 (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50862213) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-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 (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-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(Cc4c(F)cccc4Cl)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MLZKKZJOPQNEMQ-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H28ClFN2O2S/c1-5-11-30-22-10-9-17(12-18(22)16(2)14-26(30,3)4)13-23-24(31)29(25(32)33-23)15-19-20(27)7-6-8-21(19)28/h6-10,12-13,16H,5,11,14-15H2,1-4H3/b23-13+.

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

(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 487.04 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50862213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).