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

C18H20F3NO3S — CID 10691613

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

[(1S)-1-(1,3-thiazol-2-yl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10691613) has the molecular formula C18H20F3NO3S and a molecular weight of 387.42 g/mol. Its IUPAC name is [(1S)-1-(1,3-thiazol-2-yl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(1S)-1-(1,3-thiazol-2-yl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 10691613
• Molecular Formula: C18H20F3NO3S
• Molecular Weight: 387.42 g/mol
• Exact Mass: 387.11
• IUPAC Name: [(1S)-1-(1,3-thiazol-2-yl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CCCC[C@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)c1nccs1
• InChI: InChI=1S/C18H20F3NO3S/c1-3-4-10-14(15-22-11-12-26-15)25-16(23)17(24-2,18(19,20)21)13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3/t14-,17-/m0/s1
• InChIKey: YVRKJTAMCRXPDQ-YOEHRIQHSA-N
• XLogP: 5.02
• TPSA: 48.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.42
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-(1,3-thiazol-2-yl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10691613) is [(1S)-1-(1,3-thiazol-2-yl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

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

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

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

The InChIKey is YVRKJTAMCRXPDQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H20F3NO3S/c1-3-4-10-14(15-22-11-12-26-15)25-16(23)17(24-2,18(19,20)21)13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3/t14-,17-/m0/s1.

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

[(1S)-1-(1,3-thiazol-2-yl)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 387.42 g/mol, XLogP of 5.02, 8 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)pentyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10691613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).