3-ethoxy-1,2-benzothiazole

C9H9NOS — CID 592150

IUPAC3-ethoxy-1,2-benzothiazole
SMILESCCOc1nsc2ccccc12
InChIInChI=1S/C9H9NOS/c1-2-11-9-7-5-3-4-6-8(7)12-10-9/h3-6H,2H2,1H3
InChIKeyWELJACUPHOSDSL-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.69
Rot. Bonds2

About 3-ethoxy-1,2-benzothiazole

3-ethoxy-1,2-benzothiazole (PubChem CID 592150) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3-ethoxy-1,2-benzothiazole.

Molecular Properties

Compound Name3-ethoxy-1,2-benzothiazole
PubChem CID592150
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3-ethoxy-1,2-benzothiazole
SMILESCCOc1nsc2ccccc12
InChIInChI=1S/C9H9NOS/c1-2-11-9-7-5-3-4-6-8(7)12-10-9/h3-6H,2H2,1H3
InChIKeyWELJACUPHOSDSL-UHFFFAOYSA-N
XLogP2.69
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,2-benzothiazole?
The IUPAC name of 3-ethoxy-1,2-benzothiazole (CID 592150) is 3-ethoxy-1,2-benzothiazole.
What is the SMILES notation for 3-ethoxy-1,2-benzothiazole?
The canonical SMILES for 3-ethoxy-1,2-benzothiazole is CCOc1nsc2ccccc12.
What is the InChIKey of 3-ethoxy-1,2-benzothiazole?
The InChIKey is WELJACUPHOSDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-2-11-9-7-5-3-4-6-8(7)12-10-9/h3-6H,2H2,1H3.
What are the key properties of 3-ethoxy-1,2-benzothiazole?
3-ethoxy-1,2-benzothiazole has a molecular weight of 179.24 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,2-benzothiazole is sourced from PubChem (CID 592150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).