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

C27H31FN2O2S — CID 50862733

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

(5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50862733) has the molecular formula C27H31FN2O2S and a molecular weight of 466.62 g/mol. Its IUPAC name is (5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50862733
• Molecular Formula: C27H31FN2O2S
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.21
• IUPAC Name: (5E)-3-[(2-fluorophenyl)methyl]-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(Cc4ccccc4F)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C27H31FN2O2S/c1-6-11-30-23-12-17(2)20(13-21(23)18(3)15-27(30,4)5)14-24-25(31)29(26(32)33-24)16-19-9-7-8-10-22(19)28/h7-10,12-14,18H,6,11,15-16H2,1-5H3/b24-14+
• InChIKey: MCEFHPNGMFVRHZ-ZVHZXABRSA-N
• XLogP: 6.87
• 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	466.62
LogP ≤ 5	6.87
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-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50862733) is (5E)-3-[(2-fluorophenyl)methyl]-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 (5E)-3-[(2-fluorophenyl)methyl]-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2-fluorophenyl)methyl]-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(Cc4ccccc4F)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is MCEFHPNGMFVRHZ-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H31FN2O2S/c1-6-11-30-23-12-17(2)20(13-21(23)18(3)15-27(30,4)5)14-24-25(31)29(26(32)33-24)16-19-9-7-8-10-22(19)28/h7-10,12-14,18H,6,11,15-16H2,1-5H3/b24-14+.

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

(5E)-3-[(2-fluorophenyl)methyl]-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 466.62 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2-fluorophenyl)methyl]-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 50862733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).