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

Name: 6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₉H₈N₂O₂S — CID 123202651

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole
PubChem CID	123202651
Molecular Formula	C₉H₈N₂O₂S
Molecular Weight	208.24 g/mol
Exact Mass	208.03
IUPAC Name	6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole
SMILES	COc1ccc2nc(CN=O)sc2c1
InChI	InChI=1S/C9H8N2O2S/c1-13-6-2-3-7-8(4-6)14-9(11-7)5-10-12/h2-4H,5H2,1H3
InChIKey	UWBKABFFLJZNAC-UHFFFAOYSA-N
XLogP	2.57
TPSA	51.55 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	14
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	208.24
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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).

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Sources

PubChem CID 123202651 — identifiers, structure, computed properties (public domain)

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