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

C13H12FNOS — CID 64976587

IUPAC2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESOC1CCCc2sc(-c3cccc(F)c3)nc21
InChIInChI=1S/C13H12FNOS/c14-9-4-1-3-8(7-9)13-15-12-10(16)5-2-6-11(12)17-13/h1,3-4,7,10,16H,2,5-6H2
InChIKeyWRVFSROIEGKLMH-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.32
Rot. Bonds1

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

2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 64976587) has the molecular formula C13H12FNOS and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID64976587
Molecular FormulaC13H12FNOS
Molecular Weight249.31 g/mol
Exact Mass249.06
IUPAC Name2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESOC1CCCc2sc(-c3cccc(F)c3)nc21
InChIInChI=1S/C13H12FNOS/c14-9-4-1-3-8(7-9)13-15-12-10(16)5-2-6-11(12)17-13/h1,3-4,7,10,16H,2,5-6H2
InChIKeyWRVFSROIEGKLMH-UHFFFAOYSA-N
XLogP3.32
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 64976587) is 2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is OC1CCCc2sc(-c3cccc(F)c3)nc21.
What is the InChIKey of 2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is WRVFSROIEGKLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS/c14-9-4-1-3-8(7-9)13-15-12-10(16)5-2-6-11(12)17-13/h1,3-4,7,10,16H,2,5-6H2.
What are the key properties of 2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 249.31 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 64976587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).