6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole

C9H8N2O2S — CID 123202651

IUPAC6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(CN=O)sc2c1
InChIInChI=1S/C9H8N2O2S/c1-13-6-2-3-7-8(4-6)14-9(11-7)5-10-12/h2-4H,5H2,1H3
InChIKeyUWBKABFFLJZNAC-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.57
Rot. Bonds3

About 6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole

6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole (PubChem CID 123202651) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole
PubChem CID123202651
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole
SMILESCOc1ccc2nc(CN=O)sc2c1
InChIInChI=1S/C9H8N2O2S/c1-13-6-2-3-7-8(4-6)14-9(11-7)5-10-12/h2-4H,5H2,1H3
InChIKeyUWBKABFFLJZNAC-UHFFFAOYSA-N
XLogP2.57
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106649
N'-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-N,N'-dimethylethane-1,2-diamine;hydrochloride
CID 120843648
6-methoxy-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole
CID 57312880
2-[(6-methoxy-1,3-benzothiazol-2-yl)methoxy]ethanamine
CID 79512407
6-methoxy-2-(thiophen-2-ylmethyl)-1,3-benzothiazole
CID 67564031
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
CID 146663754
1-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]piperidin-4-amine;hydrochloride
CID 120834481
CID 158604119
CID 158604119
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
6-methoxy-2-(pyrrolidin-2-ylmethyl)-1,3-benzothiazole
CID 79511727
6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline
CID 79511098

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole?
The IUPAC name of 6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole (CID 123202651) is 6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole.
What is the SMILES notation for 6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole?
The canonical SMILES for 6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole is COc1ccc2nc(CN=O)sc2c1.
What is the InChIKey of 6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole?
The InChIKey is UWBKABFFLJZNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-13-6-2-3-7-8(4-6)14-9(11-7)5-10-12/h2-4H,5H2,1H3.
What are the key properties of 6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole?
6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole has a molecular weight of 208.24 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole is sourced from PubChem (CID 123202651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).