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

C20H18F6N2O4S — CID 121457848

IUPAC1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol
SMILESCCCC(O)(c1nc2ccc(OC(F)(F)F)c(OC(F)(F)F)c2s1)c1cnccc1OCC
InChIInChI=1S/C20H18F6N2O4S/c1-3-8-18(29,11-10-27-9-7-13(11)30-4-2)17-28-12-5-6-14(31-19(21,22)23)15(16(12)33-17)32-20(24,25)26/h5-7,9-10,29H,3-4,8H2,1-2H3
InChIKeyGRACQIQRKVJKTC-UHFFFAOYSA-N
MW496.43 g/mol
LogP5.92
Rot. Bonds8

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

1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol (PubChem CID 121457848) has the molecular formula C20H18F6N2O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is 1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol.

Molecular Properties

Compound Name1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol
PubChem CID121457848
Molecular FormulaC20H18F6N2O4S
Molecular Weight496.43 g/mol
Exact Mass496.09
IUPAC Name1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol
SMILESCCCC(O)(c1nc2ccc(OC(F)(F)F)c(OC(F)(F)F)c2s1)c1cnccc1OCC
InChIInChI=1S/C20H18F6N2O4S/c1-3-8-18(29,11-10-27-9-7-13(11)30-4-2)17-28-12-5-6-14(31-19(21,22)23)15(16(12)33-17)32-20(24,25)26/h5-7,9-10,29H,3-4,8H2,1-2H3
InChIKeyGRACQIQRKVJKTC-UHFFFAOYSA-N
XLogP5.92
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol?
The IUPAC name of 1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol (CID 121457848) is 1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol.
What is the SMILES notation for 1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol?
The canonical SMILES for 1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol is CCCC(O)(c1nc2ccc(OC(F)(F)F)c(OC(F)(F)F)c2s1)c1cnccc1OCC.
What is the InChIKey of 1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol?
The InChIKey is GRACQIQRKVJKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O4S/c1-3-8-18(29,11-10-27-9-7-13(11)30-4-2)17-28-12-5-6-14(31-19(21,22)23)15(16(12)33-17)32-20(24,25)26/h5-7,9-10,29H,3-4,8H2,1-2H3.
What are the key properties of 1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol?
1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol has a molecular weight of 496.43 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-bis(trifluoromethoxy)-1,3-benzothiazol-2-yl]-1-(4-ethoxy-3-pyridinyl)butan-1-ol is sourced from PubChem (CID 121457848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).