1-ethyl-2H-1,3-benzothiazole

C9H11NS — CID 57149168

IUPAC1-ethyl-2H-1,3-benzothiazole
SMILESCCS1=c2ccccc2=NC1
InChIInChI=1S/C9H11NS/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3
InChIKeyIBNUEJGCTZCLDP-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.82
Rot. Bonds1

About 1-ethyl-2H-1,3-benzothiazole

1-ethyl-2H-1,3-benzothiazole (PubChem CID 57149168) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 1-ethyl-2H-1,3-benzothiazole.

Molecular Properties

Compound Name1-ethyl-2H-1,3-benzothiazole
PubChem CID57149168
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name1-ethyl-2H-1,3-benzothiazole
SMILESCCS1=c2ccccc2=NC1
InChIInChI=1S/C9H11NS/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3
InChIKeyIBNUEJGCTZCLDP-UHFFFAOYSA-N
XLogP1.82
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-Dihydrobenzo[d]thiazole
CID 50923656
2-methylsulfanyl-2H-benzimidazole
CID 69823388
2-methyl-5-propylsulfanyl-2H-benzimidazole
CID 70618141
1-prop-2-enyl-2H-1,3-benzothiazole
CID 88222840
1-ethyl-2H-1,3-benzothiazol-2-ylium iodide
CID 88634789
N-methyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 123333106
(5E)-4-ethyl-5-prop-2-enylidene-2H-1,3-thiazole
CID 123544736
2-methylidene-7aH-1,3-benzothiazole
CID 123807841
2H-1,3-benzothiazole-4-thione
CID 153746536
2-Tert-butyl-2,7a-dihydro-1,3-benzothiazole
CID 156073643
2-Methyl-2-methylsulfanylbenzimidazole
CID 173117953
2-propylsulfanyl-2H-benzimidazole
CID 173201991

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2H-1,3-benzothiazole?
The IUPAC name of 1-ethyl-2H-1,3-benzothiazole (CID 57149168) is 1-ethyl-2H-1,3-benzothiazole.
What is the SMILES notation for 1-ethyl-2H-1,3-benzothiazole?
The canonical SMILES for 1-ethyl-2H-1,3-benzothiazole is CCS1=c2ccccc2=NC1.
What is the InChIKey of 1-ethyl-2H-1,3-benzothiazole?
The InChIKey is IBNUEJGCTZCLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3.
What are the key properties of 1-ethyl-2H-1,3-benzothiazole?
1-ethyl-2H-1,3-benzothiazole has a molecular weight of 165.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2H-1,3-benzothiazole is sourced from PubChem (CID 57149168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).