2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C14H11BrF3NOS — CID 62689325

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(-c3ccc(Br)cc3C(F)(F)F)sc21
InChIInChI=1S/C14H11BrF3NOS/c15-7-4-5-8(9(6-7)14(16,17)18)13-19-10-2-1-3-11(20)12(10)21-13/h4-6,11,20H,1-3H2
InChIKeySSNFKCVAIIEDKE-UHFFFAOYSA-N
MW378.21 g/mol
LogP4.96
Rot. Bonds1

About 2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 62689325) has the molecular formula C14H11BrF3NOS and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID62689325
Molecular FormulaC14H11BrF3NOS
Molecular Weight378.21 g/mol
Exact Mass376.97
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(-c3ccc(Br)cc3C(F)(F)F)sc21
InChIInChI=1S/C14H11BrF3NOS/c15-7-4-5-8(9(6-7)14(16,17)18)13-19-10-2-1-3-11(20)12(10)21-13/h4-6,11,20H,1-3H2
InChIKeySSNFKCVAIIEDKE-UHFFFAOYSA-N
XLogP4.96
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 62689325) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is OC1CCCc2nc(-c3ccc(Br)cc3C(F)(F)F)sc21.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is SSNFKCVAIIEDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NOS/c15-7-4-5-8(9(6-7)14(16,17)18)13-19-10-2-1-3-11(20)12(10)21-13/h4-6,11,20H,1-3H2.
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 378.21 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 62689325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).