2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole

C13H10N2S2 — CID 785710

IUPAC2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole
SMILESc1ccc(CSc2nc3ccccc3s2)nc1
InChIInChI=1S/C13H10N2S2/c1-2-7-12-11(6-1)15-13(17-12)16-9-10-5-3-4-8-14-10/h1-8H,9H2
InChIKeyXICJEXBRMRRJTC-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.98
Rot. Bonds3

About 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole

2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole (PubChem CID 785710) has the molecular formula C13H10N2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole
PubChem CID785710
Molecular FormulaC13H10N2S2
Molecular Weight258.37 g/mol
Exact Mass258.03
IUPAC Name2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole
SMILESc1ccc(CSc2nc3ccccc3s2)nc1
InChIInChI=1S/C13H10N2S2/c1-2-7-12-11(6-1)15-13(17-12)16-9-10-5-3-4-8-14-10/h1-8H,9H2
InChIKeyXICJEXBRMRRJTC-UHFFFAOYSA-N
XLogP3.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole (CID 785710) is 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole is c1ccc(CSc2nc3ccccc3s2)nc1.
What is the InChIKey of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole?
The InChIKey is XICJEXBRMRRJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2S2/c1-2-7-12-11(6-1)15-13(17-12)16-9-10-5-3-4-8-14-10/h1-8H,9H2.
What are the key properties of 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole?
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole has a molecular weight of 258.37 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 785710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).