2-ethyl-1,3-benzothiazole

C9H9NS — CID 638567

IUPAC2-ethyl-1,3-benzothiazole
SMILESCCc1nc2ccccc2s1
InChIInChI=1S/C9H9NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3
InChIKeyCVULGJIRGZVJHQ-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.86
Rot. Bonds1

About 2-ethyl-1,3-benzothiazole

2-ethyl-1,3-benzothiazole (PubChem CID 638567) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-ethyl-1,3-benzothiazole
PubChem CID638567
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name2-ethyl-1,3-benzothiazole
SMILESCCc1nc2ccccc2s1
InChIInChI=1S/C9H9NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3
InChIKeyCVULGJIRGZVJHQ-UHFFFAOYSA-N
XLogP2.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-benzothiazole?
The IUPAC name of 2-ethyl-1,3-benzothiazole (CID 638567) is 2-ethyl-1,3-benzothiazole.
What is the SMILES notation for 2-ethyl-1,3-benzothiazole?
The canonical SMILES for 2-ethyl-1,3-benzothiazole is CCc1nc2ccccc2s1.
What is the InChIKey of 2-ethyl-1,3-benzothiazole?
The InChIKey is CVULGJIRGZVJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3.
What are the key properties of 2-ethyl-1,3-benzothiazole?
2-ethyl-1,3-benzothiazole has a molecular weight of 163.24 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-benzothiazole is sourced from PubChem (CID 638567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).