1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol

C20H21F3N2O4S — CID 121457768

IUPAC1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol
SMILESCCCC(O)(c1nc2ccc(OC(F)(F)F)c(OC)c2s1)c1cnccc1OCC
InChIInChI=1S/C20H21F3N2O4S/c1-4-9-19(26,12-11-24-10-8-14(12)28-5-2)18-25-13-6-7-15(29-20(21,22)23)16(27-3)17(13)30-18/h6-8,10-11,26H,4-5,9H2,1-3H3
InChIKeyJIBREZBEWDQJLH-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.03
Rot. Bonds8

About 1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol

1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol (PubChem CID 121457768) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol.

Molecular Properties

Compound Name1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol
PubChem CID121457768
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol
SMILESCCCC(O)(c1nc2ccc(OC(F)(F)F)c(OC)c2s1)c1cnccc1OCC
InChIInChI=1S/C20H21F3N2O4S/c1-4-9-19(26,12-11-24-10-8-14(12)28-5-2)18-25-13-6-7-15(29-20(21,22)23)16(27-3)17(13)30-18/h6-8,10-11,26H,4-5,9H2,1-3H3
InChIKeyJIBREZBEWDQJLH-UHFFFAOYSA-N
XLogP5.03
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol?
The IUPAC name of 1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol (CID 121457768) is 1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol.
What is the SMILES notation for 1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol?
The canonical SMILES for 1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol is CCCC(O)(c1nc2ccc(OC(F)(F)F)c(OC)c2s1)c1cnccc1OCC.
What is the InChIKey of 1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol?
The InChIKey is JIBREZBEWDQJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-4-9-19(26,12-11-24-10-8-14(12)28-5-2)18-25-13-6-7-15(29-20(21,22)23)16(27-3)17(13)30-18/h6-8,10-11,26H,4-5,9H2,1-3H3.
What are the key properties of 1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol?
1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol has a molecular weight of 442.46 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-pyridinyl)-1-[7-methoxy-6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butan-1-ol is sourced from PubChem (CID 121457768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).