2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole

C20H18F6N2O2S — CID 121457824

IUPAC2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole
SMILESCCC[C@H](c1nc2ccc(OC(F)(F)F)c(C(F)(F)F)c2s1)c1cnccc1OCC
InChIInChI=1S/C20H18F6N2O2S/c1-3-5-11(12-10-27-9-8-14(12)29-4-2)18-28-13-6-7-15(30-20(24,25)26)16(17(13)31-18)19(21,22)23/h6-11H,3-5H2,1-2H3/t11-/m0/s1
InChIKeyAZGHUIDOKFXSKT-NSHDSACASA-N
MW464.43 g/mol
LogP6.94
Rot. Bonds7

About 2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole

2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 121457824) has the molecular formula C20H18F6N2O2S and a molecular weight of 464.43 g/mol. Its IUPAC name is 2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole
PubChem CID121457824
Molecular FormulaC20H18F6N2O2S
Molecular Weight464.43 g/mol
Exact Mass464.10
IUPAC Name2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole
SMILESCCC[C@H](c1nc2ccc(OC(F)(F)F)c(C(F)(F)F)c2s1)c1cnccc1OCC
InChIInChI=1S/C20H18F6N2O2S/c1-3-5-11(12-10-27-9-8-14(12)29-4-2)18-28-13-6-7-15(30-20(24,25)26)16(17(13)31-18)19(21,22)23/h6-11H,3-5H2,1-2H3/t11-/m0/s1
InChIKeyAZGHUIDOKFXSKT-NSHDSACASA-N
XLogP6.94
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole (CID 121457824) is 2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole is CCC[C@H](c1nc2ccc(OC(F)(F)F)c(C(F)(F)F)c2s1)c1cnccc1OCC.
What is the InChIKey of 2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is AZGHUIDOKFXSKT-NSHDSACASA-N. The full InChI is InChI=1S/C20H18F6N2O2S/c1-3-5-11(12-10-27-9-8-14(12)29-4-2)18-28-13-6-7-15(30-20(24,25)26)16(17(13)31-18)19(21,22)23/h6-11H,3-5H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole?
2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 464.43 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-ethoxy-3-pyridinyl)butyl]-6-(trifluoromethoxy)-7-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 121457824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).