5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole

C15H10F3NOS — CID 146163285

IUPAC5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
SMILESCOc1ccc2snc(-c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C15H10F3NOS/c1-20-11-6-7-13-12(8-11)14(19-21-13)9-2-4-10(5-3-9)15(16,17)18/h2-8H,1H3
InChIKeyGLQZEHIKJXBULA-UHFFFAOYSA-N
MW309.31 g/mol
LogP4.99
Rot. Bonds2

About 5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole

5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole (PubChem CID 146163285) has the molecular formula C15H10F3NOS and a molecular weight of 309.31 g/mol. Its IUPAC name is 5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole.

Molecular Properties

Compound Name5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
PubChem CID146163285
Molecular FormulaC15H10F3NOS
Molecular Weight309.31 g/mol
Exact Mass309.04
IUPAC Name5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
SMILESCOc1ccc2snc(-c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C15H10F3NOS/c1-20-11-6-7-13-12(8-11)14(19-21-13)9-2-4-10(5-3-9)15(16,17)18/h2-8H,1H3
InChIKeyGLQZEHIKJXBULA-UHFFFAOYSA-N
XLogP4.99
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole?
The IUPAC name of 5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole (CID 146163285) is 5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole.
What is the SMILES notation for 5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole?
The canonical SMILES for 5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole is COc1ccc2snc(-c3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of 5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole?
The InChIKey is GLQZEHIKJXBULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NOS/c1-20-11-6-7-13-12(8-11)14(19-21-13)9-2-4-10(5-3-9)15(16,17)18/h2-8H,1H3.
What are the key properties of 5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole?
5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole has a molecular weight of 309.31 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole is sourced from PubChem (CID 146163285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).