[(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C21H26F3NO3S — CID 10693883

About [(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10693883) has the molecular formula C21H26F3NO3S and a molecular weight of 429.50 g/mol. Its IUPAC name is [(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 10693883
• Molecular Formula: C21H26F3NO3S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.16
• IUPAC Name: [(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CCCCCCC[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1nccs1
• InChI: InChI=1S/C21H26F3NO3S/c1-3-4-5-6-10-13-17(18-25-14-15-29-18)28-19(26)20(27-2,21(22,23)24)16-11-8-7-9-12-16/h7-9,11-12,14-15,17H,3-6,10,13H2,1-2H3/t17-,20+/m0/s1
• InChIKey: VMWDQQUMZQVYLT-FXAWDEMLSA-N
• XLogP: 6.19
• TPSA: 48.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10693883) is [(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCCC[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1nccs1.

What is the InChIKey of [(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is VMWDQQUMZQVYLT-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H26F3NO3S/c1-3-4-5-6-10-13-17(18-25-14-15-29-18)28-19(26)20(27-2,21(22,23)24)16-11-8-7-9-12-16/h7-9,11-12,14-15,17H,3-6,10,13H2,1-2H3/t17-,20+/m0/s1.

What are the key properties of [(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 429.50 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(1,3-thiazol-2-yl)octyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10693883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).