7-[(E)-2-bromoethenoxy]-1,2-benzothiazole

C9H6BrNOS — CID 119086801

IUPAC7-[(E)-2-bromoethenoxy]-1,2-benzothiazole
SMILESBr/C=C/Oc1cccc2cnsc12
InChIInChI=1S/C9H6BrNOS/c10-4-5-12-8-3-1-2-7-6-11-13-9(7)8/h1-6H/b5-4+
InChIKeySNRSPERGIKBHNU-SNAWJCMRSA-N
MW256.12 g/mol
LogP3.54
Rot. Bonds2

About 7-[(E)-2-bromoethenoxy]-1,2-benzothiazole

7-[(E)-2-bromoethenoxy]-1,2-benzothiazole (PubChem CID 119086801) has the molecular formula C9H6BrNOS and a molecular weight of 256.12 g/mol. Its IUPAC name is 7-[(E)-2-bromoethenoxy]-1,2-benzothiazole.

Molecular Properties

Compound Name7-[(E)-2-bromoethenoxy]-1,2-benzothiazole
PubChem CID119086801
Molecular FormulaC9H6BrNOS
Molecular Weight256.12 g/mol
Exact Mass254.94
IUPAC Name7-[(E)-2-bromoethenoxy]-1,2-benzothiazole
SMILESBr/C=C/Oc1cccc2cnsc12
InChIInChI=1S/C9H6BrNOS/c10-4-5-12-8-3-1-2-7-6-11-13-9(7)8/h1-6H/b5-4+
InChIKeySNRSPERGIKBHNU-SNAWJCMRSA-N
XLogP3.54
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

7-Methoxy-3-methylbenzo[d]isothiazole
CID 13952025
5-(Oxiranylmethoxy)-1,2-benzisothiazole
CID 198579
7-(Oxiranylmethoxy)-1,2-benzisothiazole
CID 198765
7-Methoxybenzo[d]isothiazole
CID 13123247
7-Methoxybenzo[d]isothiazol-3-amine
CID 13123248
7-(Difluoromethoxy)benzo[d]isothiazole
CID 19384355
5-(Difluoromethoxy)benzo[d]isothiazole
CID 85681796
4-Fluoro-7-methoxy-1,2-benzothiazole
CID 119083531
7-Methoxy-4-(trifluoromethyl)-1,2-benzothiazole
CID 119086449
7-Methoxy-3-(trifluoromethyl)-1,2-benzothiazole
CID 119086450
7-(Trifluoromethoxy)benzo[d]isothiazole
CID 121231920
5-(Difluoromethoxy)-1,2-benzothiazole
CID 121231922

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-bromoethenoxy]-1,2-benzothiazole?
The IUPAC name of 7-[(E)-2-bromoethenoxy]-1,2-benzothiazole (CID 119086801) is 7-[(E)-2-bromoethenoxy]-1,2-benzothiazole.
What is the SMILES notation for 7-[(E)-2-bromoethenoxy]-1,2-benzothiazole?
The canonical SMILES for 7-[(E)-2-bromoethenoxy]-1,2-benzothiazole is Br/C=C/Oc1cccc2cnsc12.
What is the InChIKey of 7-[(E)-2-bromoethenoxy]-1,2-benzothiazole?
The InChIKey is SNRSPERGIKBHNU-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H6BrNOS/c10-4-5-12-8-3-1-2-7-6-11-13-9(7)8/h1-6H/b5-4+.
What are the key properties of 7-[(E)-2-bromoethenoxy]-1,2-benzothiazole?
7-[(E)-2-bromoethenoxy]-1,2-benzothiazole has a molecular weight of 256.12 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-bromoethenoxy]-1,2-benzothiazole is sourced from PubChem (CID 119086801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).