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

C23H30F3NO3S — CID 10575830

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

[(1S)-1-(1,3-thiazol-2-yl)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10575830) has the molecular formula C23H30F3NO3S and a molecular weight of 457.56 g/mol. Its IUPAC name is [(1S)-1-(1,3-thiazol-2-yl)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(1S)-1-(1,3-thiazol-2-yl)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 10575830
• Molecular Formula: C23H30F3NO3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.19
• IUPAC Name: [(1S)-1-(1,3-thiazol-2-yl)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CCCCCCCCC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1nccs1
• InChI: InChI=1S/C23H30F3NO3S/c1-3-4-5-6-7-8-12-15-19(20-27-16-17-31-20)30-21(28)22(29-2,23(24,25)26)18-13-10-9-11-14-18/h9-11,13-14,16-17,19H,3-8,12,15H2,1-2H3/t19-,22-/m0/s1
• InChIKey: VHQUXQXYMRDFJI-UGKGYDQZSA-N
• XLogP: 6.97
• TPSA: 48.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	6.97
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)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(1S)-1-(1,3-thiazol-2-yl)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10575830) is [(1S)-1-(1,3-thiazol-2-yl)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

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

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

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

The InChIKey is VHQUXQXYMRDFJI-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H30F3NO3S/c1-3-4-5-6-7-8-12-15-19(20-27-16-17-31-20)30-21(28)22(29-2,23(24,25)26)18-13-10-9-11-14-18/h9-11,13-14,16-17,19H,3-8,12,15H2,1-2H3/t19-,22-/m0/s1.

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

[(1S)-1-(1,3-thiazol-2-yl)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 457.56 g/mol, XLogP of 6.97, 13 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)decyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10575830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).