3-ethenyl-1,2-benzothiazole

C9H7NS — CID 12581445

IUPAC3-ethenyl-1,2-benzothiazole
SMILESC=Cc1nsc2ccccc12
InChIInChI=1S/C9H7NS/c1-2-8-7-5-3-4-6-9(7)11-10-8/h2-6H,1H2
InChIKeyGUDKYOJWBNPCFS-UHFFFAOYSA-N
MW161.23 g/mol
LogP2.94
Rot. Bonds1

About 3-ethenyl-1,2-benzothiazole

3-ethenyl-1,2-benzothiazole (PubChem CID 12581445) has the molecular formula C9H7NS and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-ethenyl-1,2-benzothiazole.

Molecular Properties

Compound Name3-ethenyl-1,2-benzothiazole
PubChem CID12581445
Molecular FormulaC9H7NS
Molecular Weight161.23 g/mol
Exact Mass161.03
IUPAC Name3-ethenyl-1,2-benzothiazole
SMILESC=Cc1nsc2ccccc12
InChIInChI=1S/C9H7NS/c1-2-8-7-5-3-4-6-9(7)11-10-8/h2-6H,1H2
InChIKeyGUDKYOJWBNPCFS-UHFFFAOYSA-N
XLogP2.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzisothiazole
CID 9225
1,2-Benzisothiazol-3-amine
CID 89966
3-Chloro-1,2-benzisothiazole
CID 598190
2,1-Benzisothiazole, 3-methyl-
CID 529491
1,2-Benzisothiazole, 3-methyl-
CID 80321
3-Methyl-5-phenyl-1,2-thiazole
CID 600269
1,2-Benzothiazole-3-carbonitrile
CID 13571137
1,2-Benzisothiazole-3-acetonitrile
CID 821891
3-(Bromomethyl)-1,2-benzothiazole
CID 10609370
3-Phenyl-1,2-benzisothiazole
CID 337917
Benzo[c]isothiazole
CID 638008
6-Bromo-3-methyl-1,2-benzothiazole
CID 58817543

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1,2-benzothiazole?
The IUPAC name of 3-ethenyl-1,2-benzothiazole (CID 12581445) is 3-ethenyl-1,2-benzothiazole.
What is the SMILES notation for 3-ethenyl-1,2-benzothiazole?
The canonical SMILES for 3-ethenyl-1,2-benzothiazole is C=Cc1nsc2ccccc12.
What is the InChIKey of 3-ethenyl-1,2-benzothiazole?
The InChIKey is GUDKYOJWBNPCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS/c1-2-8-7-5-3-4-6-9(7)11-10-8/h2-6H,1H2.
What are the key properties of 3-ethenyl-1,2-benzothiazole?
3-ethenyl-1,2-benzothiazole has a molecular weight of 161.23 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1,2-benzothiazole is sourced from PubChem (CID 12581445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).