6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

C13H8F3N3OS — CID 139337584

IUPAC6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(Oc3ccnc(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C13H8F3N3OS/c14-13(15,16)11-6-8(3-4-18-11)20-7-1-2-9-10(5-7)21-12(17)19-9/h1-6H,(H2,17,19)
InChIKeyABCYOXAEQPWKCI-UHFFFAOYSA-N
MW311.29 g/mol
LogP4.08
Rot. Bonds2

About 6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 139337584) has the molecular formula C13H8F3N3OS and a molecular weight of 311.29 g/mol. Its IUPAC name is 6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
PubChem CID139337584
Molecular FormulaC13H8F3N3OS
Molecular Weight311.29 g/mol
Exact Mass311.03
IUPAC Name6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(Oc3ccnc(C(F)(F)F)c3)cc2s1
InChIInChI=1S/C13H8F3N3OS/c14-13(15,16)11-6-8(3-4-18-11)20-7-1-2-9-10(5-7)21-12(17)19-9/h1-6H,(H2,17,19)
InChIKeyABCYOXAEQPWKCI-UHFFFAOYSA-N
XLogP4.08
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (CID 139337584) is 6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is Nc1nc2ccc(Oc3ccnc(C(F)(F)F)c3)cc2s1.
What is the InChIKey of 6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The InChIKey is ABCYOXAEQPWKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3OS/c14-13(15,16)11-6-8(3-4-18-11)20-7-1-2-9-10(5-7)21-12(17)19-9/h1-6H,(H2,17,19).
What are the key properties of 6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 311.29 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 139337584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).