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

C26H27ClF2N2O2S — CID 50863476

About (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(7-fluoro-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-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50863476) has the molecular formula C26H27ClF2N2O2S and a molecular weight of 505.03 g/mol. Its IUPAC name is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(7-fluoro-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-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50863476
• Molecular Formula: C26H27ClF2N2O2S
• Molecular Weight: 505.03 g/mol
• Exact Mass: 504.14
• IUPAC Name: (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1c2cc(F)c(/C=C3/SC(=O)N(Cc4c(F)cccc4Cl)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H27ClF2N2O2S/c1-5-9-31-22-12-21(29)16(10-17(22)15(2)13-26(31,3)4)11-23-24(32)30(25(33)34-23)14-18-19(27)7-6-8-20(18)28/h6-8,10-12,15H,5,9,13-14H2,1-4H3/b23-11+
• InChIKey: WNACNYJMEDAUQJ-FOKLQQMPSA-N
• XLogP: 7.36
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.03
LogP ≤ 5	7.36
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-[(7-fluoro-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-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50863476) is (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(7-fluoro-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-[(7-fluoro-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-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCN1c2cc(F)c(/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-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is WNACNYJMEDAUQJ-FOKLQQMPSA-N. The full InChI is InChI=1S/C26H27ClF2N2O2S/c1-5-9-31-22-12-21(29)16(10-17(22)15(2)13-26(31,3)4)11-23-24(32)30(25(33)34-23)14-18-19(27)7-6-8-20(18)28/h6-8,10-12,15H,5,9,13-14H2,1-4H3/b23-11+.

What are the key properties of (5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(7-fluoro-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-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 505.03 g/mol, XLogP of 7.36, 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-[(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50863476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).