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

C13H14N2OS — CID 64976309

IUPAC2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESOC1CCCc2sc(Cc3cccnc3)nc21
InChIInChI=1S/C13H14N2OS/c16-10-4-1-5-11-13(10)15-12(17-11)7-9-3-2-6-14-8-9/h2-3,6,8,10,16H,1,4-5,7H2
InChIKeyINKFTNLDSAOZST-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.50
Rot. Bonds2

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

2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 64976309) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID64976309
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESOC1CCCc2sc(Cc3cccnc3)nc21
InChIInChI=1S/C13H14N2OS/c16-10-4-1-5-11-13(10)15-12(17-11)7-9-3-2-6-14-8-9/h2-3,6,8,10,16H,1,4-5,7H2
InChIKeyINKFTNLDSAOZST-UHFFFAOYSA-N
XLogP2.50
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 64976309) is 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is OC1CCCc2sc(Cc3cccnc3)nc21.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is INKFTNLDSAOZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c16-10-4-1-5-11-13(10)15-12(17-11)7-9-3-2-6-14-8-9/h2-3,6,8,10,16H,1,4-5,7H2.
What are the key properties of 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 246.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 64976309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).