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

C20H18F6N2O3S — CID 121457826

IUPAC2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole
SMILESCCCC(c1nc2ccc(OC(F)(F)F)c(OC(F)(F)F)c2s1)c1cnccc1OCC
InChIInChI=1S/C20H18F6N2O3S/c1-3-5-11(12-10-27-9-8-14(12)29-4-2)18-28-13-6-7-15(30-19(21,22)23)16(17(13)32-18)31-20(24,25)26/h6-11H,3-5H2,1-2H3
InChIKeyPGZDAVGHDKYWIB-UHFFFAOYSA-N
MW480.43 g/mol
LogP6.82
Rot. Bonds8

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

2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole (PubChem CID 121457826) has the molecular formula C20H18F6N2O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is 2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole
PubChem CID121457826
Molecular FormulaC20H18F6N2O3S
Molecular Weight480.43 g/mol
Exact Mass480.09
IUPAC Name2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole
SMILESCCCC(c1nc2ccc(OC(F)(F)F)c(OC(F)(F)F)c2s1)c1cnccc1OCC
InChIInChI=1S/C20H18F6N2O3S/c1-3-5-11(12-10-27-9-8-14(12)29-4-2)18-28-13-6-7-15(30-19(21,22)23)16(17(13)32-18)31-20(24,25)26/h6-11H,3-5H2,1-2H3
InChIKeyPGZDAVGHDKYWIB-UHFFFAOYSA-N
XLogP6.82
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.43
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole?
The IUPAC name of 2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole (CID 121457826) is 2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole?
The canonical SMILES for 2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole is CCCC(c1nc2ccc(OC(F)(F)F)c(OC(F)(F)F)c2s1)c1cnccc1OCC.
What is the InChIKey of 2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole?
The InChIKey is PGZDAVGHDKYWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O3S/c1-3-5-11(12-10-27-9-8-14(12)29-4-2)18-28-13-6-7-15(30-19(21,22)23)16(17(13)32-18)31-20(24,25)26/h6-11H,3-5H2,1-2H3.
What are the key properties of 2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole?
2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole has a molecular weight of 480.43 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxy-3-pyridinyl)butyl]-6,7-bis(trifluoromethoxy)-1,3-benzothiazole is sourced from PubChem (CID 121457826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).