2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C13H11BrFNOS — CID 107281350

IUPAC2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(-c3ccc(F)cc3Br)sc21
InChIInChI=1S/C13H11BrFNOS/c14-9-6-7(15)4-5-8(9)13-16-10-2-1-3-11(17)12(10)18-13/h4-6,11,17H,1-3H2
InChIKeyTXTNISCZTVZINM-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.08
Rot. Bonds1

About 2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 107281350) has the molecular formula C13H11BrFNOS and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID107281350
Molecular FormulaC13H11BrFNOS
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(-c3ccc(F)cc3Br)sc21
InChIInChI=1S/C13H11BrFNOS/c14-9-6-7(15)4-5-8(9)13-16-10-2-1-3-11(17)12(10)18-13/h4-6,11,17H,1-3H2
InChIKeyTXTNISCZTVZINM-UHFFFAOYSA-N
XLogP4.08
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 107281350) is 2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is OC1CCCc2nc(-c3ccc(F)cc3Br)sc21.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is TXTNISCZTVZINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS/c14-9-6-7(15)4-5-8(9)13-16-10-2-1-3-11(17)12(10)18-13/h4-6,11,17H,1-3H2.
What are the key properties of 2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 328.21 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 107281350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).