2-ethyl-1,3-benzothiazole

C9H8NS- — CID 123878265

IUPAC2-ethyl-1,3-benzothiazole
SMILES[CH2-]Cc1nc2ccccc2s1
InChIInChI=1S/C9H8NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,1-2H2/q-1
InChIKeyQVPMOCSRTRMIFR-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.67
Rot. Bonds1

About 2-ethyl-1,3-benzothiazole

2-ethyl-1,3-benzothiazole (PubChem CID 123878265) has the molecular formula C9H8NS- and a molecular weight of 162.24 g/mol. Its IUPAC name is 2-ethyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-ethyl-1,3-benzothiazole
PubChem CID123878265
Molecular FormulaC9H8NS-
Molecular Weight162.24 g/mol
Exact Mass162.04
IUPAC Name2-ethyl-1,3-benzothiazole
SMILES[CH2-]Cc1nc2ccccc2s1
InChIInChI=1S/C9H8NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,1-2H2/q-1
InChIKeyQVPMOCSRTRMIFR-UHFFFAOYSA-N
XLogP2.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-prop-2-ynyl-1,3-benzothiazole
CID 79818504
lithium 2-propyl-1,3-benzothiazole
CID 134890790
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
1,3-benzothiazol-2-ylmethanesulfonamide
CID 79818870
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
6-(1,3-benzothiazol-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 155811809
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-benzothiazole?
The IUPAC name of 2-ethyl-1,3-benzothiazole (CID 123878265) 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 [CH2-]Cc1nc2ccccc2s1.
What is the InChIKey of 2-ethyl-1,3-benzothiazole?
The InChIKey is QVPMOCSRTRMIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,1-2H2/q-1.
What are the key properties of 2-ethyl-1,3-benzothiazole?
2-ethyl-1,3-benzothiazole has a molecular weight of 162.24 g/mol, XLogP of 2.67, 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 123878265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).