6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one

C14H7BrF3NOS — CID 71245573

IUPAC6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(Br)ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H7BrF3NOS/c15-9-4-5-11-12(7-9)21-13(20)19(11)10-3-1-2-8(6-10)14(16,17)18/h1-7H
InChIKeyIJOLATRQSFIIKI-UHFFFAOYSA-N
MW374.18 g/mol
LogP4.83
Rot. Bonds1

About 6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one

6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one (PubChem CID 71245573) has the molecular formula C14H7BrF3NOS and a molecular weight of 374.18 g/mol. Its IUPAC name is 6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one
PubChem CID71245573
Molecular FormulaC14H7BrF3NOS
Molecular Weight374.18 g/mol
Exact Mass372.94
IUPAC Name6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(Br)ccc2n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H7BrF3NOS/c15-9-4-5-11-12(7-9)21-13(20)19(11)10-3-1-2-8(6-10)14(16,17)18/h1-7H
InChIKeyIJOLATRQSFIIKI-UHFFFAOYSA-N
XLogP4.83
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.18
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one?
The IUPAC name of 6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one (CID 71245573) is 6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one is O=c1sc2cc(Br)ccc2n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one?
The InChIKey is IJOLATRQSFIIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF3NOS/c15-9-4-5-11-12(7-9)21-13(20)19(11)10-3-1-2-8(6-10)14(16,17)18/h1-7H.
What are the key properties of 6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one?
6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one has a molecular weight of 374.18 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 71245573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).