3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium

C22H18NO2S+ — CID 54207335

IUPAC3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
SMILESCc1ccc2c(c1)OC(Oc1ccccc1C)[n+]1c-2sc2ccccc21
InChIInChI=1S/C22H18NO2S/c1-14-11-12-16-19(13-14)25-22(24-18-9-5-3-7-15(18)2)23-17-8-4-6-10-20(17)26-21(16)23/h3-13,22H,1-2H3/q+1
InChIKeyBVQVHYAPFRHNPD-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.40
Rot. Bonds2

About 3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium

3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium (PubChem CID 54207335) has the molecular formula C22H18NO2S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium.

Molecular Properties

Compound Name3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
PubChem CID54207335
Molecular FormulaC22H18NO2S+
Molecular Weight360.46 g/mol
Exact Mass360.11
IUPAC Name3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
SMILESCc1ccc2c(c1)OC(Oc1ccccc1C)[n+]1c-2sc2ccccc21
InChIInChI=1S/C22H18NO2S/c1-14-11-12-16-19(13-14)25-22(24-18-9-5-3-7-15(18)2)23-17-8-4-6-10-20(17)26-21(16)23/h3-13,22H,1-2H3/q+1
InChIKeyBVQVHYAPFRHNPD-UHFFFAOYSA-N
XLogP5.40
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-Methoxyphenyl)benzothiazole
CID 95764
2-(3-Methoxyphenyl)-1,3-benzothiazole
CID 833673
N,N-dimethyl-4-[(E)-2-[3-[(3-phenoxyphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57398016
2-[1-[1-[2-(4-Methoxyphenyl)ethyl]-4-piperidinyl]ethenyl]benzothiazole
CID 18930366
3-(1,3-Benzothiazol-2-yl)-7-[4-(diethylamino)phenyl]chromen-2-one
CID 54583338
4-[3-(1,3-benzothiazol-2-yl)-2-iminochromen-7-yl]-N,N-dimethylaniline
CID 168288474
2-(2,3-Dimethoxyphenyl)benzothiazole
CID 233872
2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8108894
[2-(1,3-benzothiazol-2-yl)phenyl] N,N-dimethylcarbamate
CID 102189885
2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 164618104
6-Methoxy-3-methyl-2-(4-piperidin-1-ylphenyl)-1,3-benzothiazol-3-ium
CID 171354441
3-ethyl-2-[(E)-2-(o-methoxyphenyl)ethenyl]-1,3-benzothiazol-3-ium
CID 5723805

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium?
The IUPAC name of 3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium (CID 54207335) is 3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium.
What is the SMILES notation for 3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium?
The canonical SMILES for 3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium is Cc1ccc2c(c1)OC(Oc1ccccc1C)[n+]1c-2sc2ccccc21.
What is the InChIKey of 3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium?
The InChIKey is BVQVHYAPFRHNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NO2S/c1-14-11-12-16-19(13-14)25-22(24-18-9-5-3-7-15(18)2)23-17-8-4-6-10-20(17)26-21(16)23/h3-13,22H,1-2H3/q+1.
What are the key properties of 3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium?
3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium has a molecular weight of 360.46 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2-methylphenoxy)-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium is sourced from PubChem (CID 54207335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).