5-ethoxy-1,3-benzothiazole

C9H9NOS — CID 19803846

IUPAC5-ethoxy-1,3-benzothiazole
SMILESCCOc1ccc2scnc2c1
InChIInChI=1S/C9H9NOS/c1-2-11-7-3-4-9-8(5-7)10-6-12-9/h3-6H,2H2,1H3
InChIKeyGWKNDCJHRNOQAR-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.69
Rot. Bonds2

About 5-ethoxy-1,3-benzothiazole

5-ethoxy-1,3-benzothiazole (PubChem CID 19803846) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 5-ethoxy-1,3-benzothiazole.

Molecular Properties

Compound Name5-ethoxy-1,3-benzothiazole
PubChem CID19803846
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name5-ethoxy-1,3-benzothiazole
SMILESCCOc1ccc2scnc2c1
InChIInChI=1S/C9H9NOS/c1-2-11-7-3-4-9-8(5-7)10-6-12-9/h3-6H,2H2,1H3
InChIKeyGWKNDCJHRNOQAR-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 5-ethoxy-1,3-benzothiazole?
The IUPAC name of 5-ethoxy-1,3-benzothiazole (CID 19803846) is 5-ethoxy-1,3-benzothiazole.
What is the SMILES notation for 5-ethoxy-1,3-benzothiazole?
The canonical SMILES for 5-ethoxy-1,3-benzothiazole is CCOc1ccc2scnc2c1.
What is the InChIKey of 5-ethoxy-1,3-benzothiazole?
The InChIKey is GWKNDCJHRNOQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-2-11-7-3-4-9-8(5-7)10-6-12-9/h3-6H,2H2,1H3.
What are the key properties of 5-ethoxy-1,3-benzothiazole?
5-ethoxy-1,3-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 5-ethoxy-1,3-benzothiazole is sourced from PubChem (CID 19803846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).