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

C27H31FN2O3S — CID 50864005

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

(5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50864005) has the molecular formula C27H31FN2O3S and a molecular weight of 482.62 g/mol. Its IUPAC name is (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50864005
• Molecular Formula: C27H31FN2O3S
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.20
• IUPAC Name: (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1c2cc(OC)c(/C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C27H31FN2O3S/c1-6-11-30-22-14-23(33-5)19(12-21(22)17(2)15-27(30,3)4)13-24-25(31)29(26(32)34-24)16-18-7-9-20(28)10-8-18/h7-10,12-14,17H,6,11,15-16H2,1-5H3/b24-13+
• InChIKey: KANPWKOOMREFFL-ZMOGYAJESA-N
• XLogP: 6.57
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50864005) is (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-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-[(4-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCN1c2cc(OC)c(/C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is KANPWKOOMREFFL-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H31FN2O3S/c1-6-11-30-22-14-23(33-5)19(12-21(22)17(2)15-27(30,3)4)13-24-25(31)29(26(32)34-24)16-18-7-9-20(28)10-8-18/h7-10,12-14,17H,6,11,15-16H2,1-5H3/b24-13+.

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

(5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 482.62 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50864005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).