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

C15H14N2OS2 — CID 627368

IUPAC6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3ccccn3)sc2c1
InChIInChI=1S/C15H14N2OS2/c1-2-18-12-6-7-13-14(9-12)20-15(17-13)19-10-11-5-3-4-8-16-11/h3-9H,2,10H2,1H3
InChIKeyVSLLTLWXMHZBRR-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.38
Rot. Bonds5

About 6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole

6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole (PubChem CID 627368) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole
PubChem CID627368
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3ccccn3)sc2c1
InChIInChI=1S/C15H14N2OS2/c1-2-18-12-6-7-13-14(9-12)20-15(17-13)19-10-11-5-3-4-8-16-11/h3-9H,2,10H2,1H3
InChIKeyVSLLTLWXMHZBRR-UHFFFAOYSA-N
XLogP4.38
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole (CID 627368) is 6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole is CCOc1ccc2nc(SCc3ccccn3)sc2c1.
What is the InChIKey of 6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole?
The InChIKey is VSLLTLWXMHZBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-2-18-12-6-7-13-14(9-12)20-15(17-13)19-10-11-5-3-4-8-16-11/h3-9H,2,10H2,1H3.
What are the key properties of 6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole?
6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole has a molecular weight of 302.42 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-(pyridin-2-ylmethylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 627368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).