4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol

C20H20F3NO3S — CID 154645798

About 4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol

4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol (PubChem CID 154645798) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol
• PubChem CID: 154645798
• Molecular Formula: C20H20F3NO3S
• Molecular Weight: 411.45 g/mol
• Exact Mass: 411.11
• IUPAC Name: 4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol
• SMILES: CCOc1cc(CCC(C)(O)C(F)(F)F)ccc1Oc1nc2ccccc2s1
• InChI: InChI=1S/C20H20F3NO3S/c1-3-26-16-12-13(10-11-19(2,25)20(21,22)23)8-9-15(16)27-18-24-14-6-4-5-7-17(14)28-18/h4-9,12,25H,3,10-11H2,1-2H3
• InChIKey: FSIBOXQGWUNUSC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.45
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol?

The IUPAC name of 4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol (CID 154645798) is 4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol is CCOc1cc(CCC(C)(O)C(F)(F)F)ccc1Oc1nc2ccccc2s1.

What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol?

The InChIKey is FSIBOXQGWUNUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c1-3-26-16-12-13(10-11-19(2,25)20(21,22)23)8-9-15(16)27-18-24-14-6-4-5-7-17(14)28-18/h4-9,12,25H,3,10-11H2,1-2H3.

What are the key properties of 4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol?

4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol has a molecular weight of 411.45 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol is sourced from PubChem (CID 154645798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).