ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C24H26FNO3S2 — CID 59759324

About ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 59759324) has the molecular formula C24H26FNO3S2 and a molecular weight of 459.61 g/mol. Its IUPAC name is ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• PubChem CID: 59759324
• Molecular Formula: C24H26FNO3S2
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.13
• IUPAC Name: ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)Sc1nc(CCOCc2ccc(-c3ccc(F)cc3)cc2)cs1
• InChI: InChI=1S/C24H26FNO3S2/c1-4-29-22(27)24(2,3)31-23-26-21(16-30-23)13-14-28-15-17-5-7-18(8-6-17)19-9-11-20(25)12-10-19/h5-12,16H,4,13-15H2,1-3H3
• InChIKey: VMRPPPLBHXEZKT-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 48.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The IUPAC name of ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 59759324) is ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1nc(CCOCc2ccc(-c3ccc(F)cc3)cc2)cs1.

What is the InChIKey of ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The InChIKey is VMRPPPLBHXEZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3S2/c1-4-29-22(27)24(2,3)31-23-26-21(16-30-23)13-14-28-15-17-5-7-18(8-6-17)19-9-11-20(25)12-10-19/h5-12,16H,4,13-15H2,1-3H3.

What are the key properties of ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 459.61 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 59759324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).