5-methoxy-3-methyl-1,2-benzothiazole

C9H9NOS — CID 12607085

IUPAC5-methoxy-3-methyl-1,2-benzothiazole
SMILESCOc1ccc2snc(C)c2c1
InChIInChI=1S/C9H9NOS/c1-6-8-5-7(11-2)3-4-9(8)12-10-6/h3-5H,1-2H3
InChIKeyULFRJNWTELNRHG-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.61
Rot. Bonds1

About 5-methoxy-3-methyl-1,2-benzothiazole

5-methoxy-3-methyl-1,2-benzothiazole (PubChem CID 12607085) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 5-methoxy-3-methyl-1,2-benzothiazole.

Molecular Properties

Compound Name5-methoxy-3-methyl-1,2-benzothiazole
PubChem CID12607085
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name5-methoxy-3-methyl-1,2-benzothiazole
SMILESCOc1ccc2snc(C)c2c1
InChIInChI=1S/C9H9NOS/c1-6-8-5-7(11-2)3-4-9(8)12-10-6/h3-5H,1-2H3
InChIKeyULFRJNWTELNRHG-UHFFFAOYSA-N
XLogP2.61
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methoxy-1,2-benzisothiazole
CID 38736
1,2-Benzisothiazol-5-amine, 3-methoxy-
CID 163034
3-Octoxy-1,2-benzothiazole
CID 57398501
1,2-Benzisothiazole, 3-ethoxy-
CID 592150
7-Methoxy-3-methylbenzo[d]isothiazole
CID 13952025
3-Methoxy-5-(oxiranylmethoxy)-1,2-benzisothiazole
CID 198770
5-Methoxy-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
CID 146163285
5,6-Dimethoxy-3-phenyl-1,2-benzothiazole
CID 13270203
5,6-Dimethoxy-3-(4-methylphenyl)-1,2-benzothiazole
CID 13270208
5,6-Diethoxy-3-phenyl-1,2-benzothiazole
CID 14086969
5-Methoxybenzo[c]isothiazole
CID 12255801
3-Methylbenzo[d]isothiazol-5-ol
CID 12607084

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-1,2-benzothiazole?
The IUPAC name of 5-methoxy-3-methyl-1,2-benzothiazole (CID 12607085) is 5-methoxy-3-methyl-1,2-benzothiazole.
What is the SMILES notation for 5-methoxy-3-methyl-1,2-benzothiazole?
The canonical SMILES for 5-methoxy-3-methyl-1,2-benzothiazole is COc1ccc2snc(C)c2c1.
What is the InChIKey of 5-methoxy-3-methyl-1,2-benzothiazole?
The InChIKey is ULFRJNWTELNRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-6-8-5-7(11-2)3-4-9(8)12-10-6/h3-5H,1-2H3.
What are the key properties of 5-methoxy-3-methyl-1,2-benzothiazole?
5-methoxy-3-methyl-1,2-benzothiazole has a molecular weight of 179.24 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-1,2-benzothiazole is sourced from PubChem (CID 12607085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).