4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one

C46H42F2N6O3S4 — CID 162168137

About 4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one

4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one (PubChem CID 162168137) has the molecular formula C46H42F2N6O3S4 and a molecular weight of 893.14 g/mol. Its IUPAC name is 4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one
• PubChem CID: 162168137
• Molecular Formula: C46H42F2N6O3S4
• Molecular Weight: 893.14 g/mol
• Exact Mass: 892.22
• IUPAC Name: 4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one
• SMILES: CCSc1ccnc2ccc(/C=C3\S/C(=N/CCc4cccc(F)c4)NC3=O)cc12.CCSc1ccnc2ccc(C=O)cc12.O=C1CS/C(=N\CCc2cccc(F)c2)N1
• InChI: InChI=1S/C23H20FN3OS2.C12H11NOS.C11H11FN2OS/c1-2-29-20-9-11-25-19-7-6-16(13-18(19)20)14-21-22(28)27-23(30-21)26-10-8-15-4-3-5-17(24)12-15;1-2-15-12-5-6-13-11-4-3-9(8-14)7-10(11)12;12-9-3-1-2-8(6-9)4-5-13-11-14-10(15)7-16-11/h3-7,9,11-14H,2,8,10H2,1H3,(H,26,27,28);3-8H,2H2,1H3;1-3,6H,4-5,7H2,(H,13,14,15)/b21-14-
• InChIKey: ZNKNTTCSOXRBFL-PIYZEZAVSA-N
• XLogP: 10.03
• TPSA: 125.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.14
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one?

The IUPAC name of 4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one (CID 162168137) is 4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one.

What is the SMILES notation for 4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one?

The canonical SMILES for 4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one is CCSc1ccnc2ccc(/C=C3\S/C(=N/CCc4cccc(F)c4)NC3=O)cc12.CCSc1ccnc2ccc(C=O)cc12.O=C1CS/C(=N\CCc2cccc(F)c2)N1.

What is the InChIKey of 4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one?

The InChIKey is ZNKNTTCSOXRBFL-PIYZEZAVSA-N. The full InChI is InChI=1S/C23H20FN3OS2.C12H11NOS.C11H11FN2OS/c1-2-29-20-9-11-25-19-7-6-16(13-18(19)20)14-21-22(28)27-23(30-21)26-10-8-15-4-3-5-17(24)12-15;1-2-15-12-5-6-13-11-4-3-9(8-14)7-10(11)12;12-9-3-1-2-8(6-9)4-5-13-11-14-10(15)7-16-11/h3-7,9,11-14H,2,8,10H2,1H3,(H,26,27,28);3-8H,2H2,1H3;1-3,6H,4-5,7H2,(H,13,14,15)/b21-14-;;.

What are the key properties of 4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one?

4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one has a molecular weight of 893.14 g/mol, XLogP of 10.03, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethylsulfanylquinoline-6-carbaldehyde;(5Z)-5-[(4-ethylsulfanylquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one;2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 162168137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).