6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium

C24H16NO2S+ — CID 54493004

IUPAC6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
SMILESc1ccc2c(c1)OC(Oc1ccc3ccccc3c1)[n+]1c-2sc2ccccc21
InChIInChI=1S/C24H16NO2S/c1-2-8-17-15-18(14-13-16(17)7-1)26-24-25-20-10-4-6-12-22(20)28-23(25)19-9-3-5-11-21(19)27-24/h1-15,24H/q+1
InChIKeyFBIGVEBXEQMGBG-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.94
Rot. Bonds2

About 6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium

6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium (PubChem CID 54493004) has the molecular formula C24H16NO2S+ and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium.

Molecular Properties

Compound Name6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
PubChem CID54493004
Molecular FormulaC24H16NO2S+
Molecular Weight382.46 g/mol
Exact Mass382.09
IUPAC Name6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium
SMILESc1ccc2c(c1)OC(Oc1ccc3ccccc3c1)[n+]1c-2sc2ccccc21
InChIInChI=1S/C24H16NO2S/c1-2-8-17-15-18(14-13-16(17)7-1)26-24-25-20-10-4-6-12-22(20)28-23(25)19-9-3-5-11-21(19)27-24/h1-15,24H/q+1
InChIKeyFBIGVEBXEQMGBG-UHFFFAOYSA-N
XLogP5.94
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.94
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-(Naphthalen-2-yloxymethyl)-1,3-benzothiazole
CID 3509268
2-[2-(2,5-Dimethoxyphenyl)vinyl]-3-methyl-1,3-benzothiazol-3-ium
CID 5474577
7-Fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene
CID 58038513
2-(1,3-benzothiazol-2-yl)-N-(3,4-dimethylphenyl)benzo[f]chromen-3-imine
CID 5055033
N-[(E)-(4-methoxynaphthalen-1-yl)methylidene]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 2177370
2-Benzothiazol-2-ylbenzo[f]chromen-3-imine
CID 5008620
2-(1-Methoxynaphthalen-2-yl)benzo[d]thiazole
CID 58511508
1,3-Benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate
CID 59052600
1,3-Benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate
CID 102591002
2-(2-Methoxy-6-methylphenyl)-1,3-benzothiazole
CID 132508289
2-(2-Butyl-6-methoxyphenyl)-1,3-benzothiazole
CID 132508296
2-(2-Benzyl-6-methoxyphenyl)-1,3-benzothiazole
CID 134847661

Frequently Asked Questions

What is the IUPAC name of 6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium?
The IUPAC name of 6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium (CID 54493004) is 6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium.
What is the SMILES notation for 6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium?
The canonical SMILES for 6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium is c1ccc2c(c1)OC(Oc1ccc3ccccc3c1)[n+]1c-2sc2ccccc21.
What is the InChIKey of 6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium?
The InChIKey is FBIGVEBXEQMGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16NO2S/c1-2-8-17-15-18(14-13-16(17)7-1)26-24-25-20-10-4-6-12-22(20)28-23(25)19-9-3-5-11-21(19)27-24/h1-15,24H/q+1.
What are the key properties of 6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium?
6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium has a molecular weight of 382.46 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-naphthalen-2-yloxy-6H-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium is sourced from PubChem (CID 54493004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).