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

C19H16N2OS2 — CID 26434943

IUPAC6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3ccc4ccccc4n3)sc2c1
InChIInChI=1S/C19H16N2OS2/c1-2-22-15-9-10-17-18(11-15)24-19(21-17)23-12-14-8-7-13-5-3-4-6-16(13)20-14/h3-11H,2,12H2,1H3
InChIKeyNYXRHSUCHPVAAM-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.54
Rot. Bonds5

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

6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole (PubChem CID 26434943) has the molecular formula C19H16N2OS2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
PubChem CID26434943
Molecular FormulaC19H16N2OS2
Molecular Weight352.48 g/mol
Exact Mass352.07
IUPAC Name6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCc3ccc4ccccc4n3)sc2c1
InChIInChI=1S/C19H16N2OS2/c1-2-22-15-9-10-17-18(11-15)24-19(21-17)23-12-14-8-7-13-5-3-4-6-16(13)20-14/h3-11H,2,12H2,1H3
InChIKeyNYXRHSUCHPVAAM-UHFFFAOYSA-N
XLogP5.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole (CID 26434943) is 6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole is CCOc1ccc2nc(SCc3ccc4ccccc4n3)sc2c1.
What is the InChIKey of 6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole?
The InChIKey is NYXRHSUCHPVAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS2/c1-2-22-15-9-10-17-18(11-15)24-19(21-17)23-12-14-8-7-13-5-3-4-6-16(13)20-14/h3-11H,2,12H2,1H3.
What are the key properties of 6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole?
6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole has a molecular weight of 352.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 26434943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).