3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

C15H12F3N3OS2 — CID 3076386

IUPAC3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSc1ccncc1
InChIInChI=1S/C15H12F3N3OS2/c16-15(17,18)22-10-1-2-12-13(9-10)24-14(19)21(12)7-8-23-11-3-5-20-6-4-11/h1-6,9,19H,7-8H2/b19-14-
InChIKeyWNLKOSVHHUMKME-RGEXLXHISA-N
MW371.41 g/mol
LogP4.27
Rot. Bonds5

About 3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (PubChem CID 3076386) has the molecular formula C15H12F3N3OS2 and a molecular weight of 371.41 g/mol. Its IUPAC name is 3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
PubChem CID3076386
Molecular FormulaC15H12F3N3OS2
Molecular Weight371.41 g/mol
Exact Mass371.04
IUPAC Name3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSc1ccncc1
InChIInChI=1S/C15H12F3N3OS2/c16-15(17,18)22-10-1-2-12-13(9-10)24-14(19)21(12)7-8-23-11-3-5-20-6-4-11/h1-6,9,19H,7-8H2/b19-14-
InChIKeyWNLKOSVHHUMKME-RGEXLXHISA-N
XLogP4.27
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (CID 3076386) is 3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCSc1ccncc1.
What is the InChIKey of 3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The InChIKey is WNLKOSVHHUMKME-RGEXLXHISA-N. The full InChI is InChI=1S/C15H12F3N3OS2/c16-15(17,18)22-10-1-2-12-13(9-10)24-14(19)21(12)7-8-23-11-3-5-20-6-4-11/h1-6,9,19H,7-8H2/b19-14-.
What are the key properties of 3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine has a molecular weight of 371.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 3076386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).