beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate

C34H22BeN2O3S+2 — CID 59136655

IUPACberyllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate
SMILES[Be+2].[O-]c1ccc2ccccc2c1-c1[nH+]c2ccccc2o1.[O-]c1ccc2ccccc2c1-c1[nH+]c2ccccc2s1
InChIInChI=1S/C17H11NO2.C17H11NOS.Be/c2*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;/h2*1-10,19H;/q;;+2
InChIKeyXOWAQSYSSGATLE-UHFFFAOYSA-N
MW547.64 g/mol
LogP6.37
Rot. Bonds2

About beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate

beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate (PubChem CID 59136655) has the molecular formula C34H22BeN2O3S+2 and a molecular weight of 547.64 g/mol. Its IUPAC name is beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate.

Molecular Properties

Compound Nameberyllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate
PubChem CID59136655
Molecular FormulaC34H22BeN2O3S+2
Molecular Weight547.64 g/mol
Exact Mass547.15
IUPAC Nameberyllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate
SMILES[Be+2].[O-]c1ccc2ccccc2c1-c1[nH+]c2ccccc2o1.[O-]c1ccc2ccccc2c1-c1[nH+]c2ccccc2s1
InChIInChI=1S/C17H11NO2.C17H11NOS.Be/c2*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;/h2*1-10,19H;/q;;+2
InChIKeyXOWAQSYSSGATLE-UHFFFAOYSA-N
XLogP6.37
TPSA87.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1,3-Benzothiazol-2-yl)naphtho[1,2-d][1,3]oxazol-2-yl]phenol
CID 137084455
2-[6-(1,3-Benzothiazol-2-yl)pyren-1-yl]-1,3-benzoxazole
CID 57610601
Beryllium bis(2-benzo[e][1,3]benzoxazol-1-ium-2-ylnaphthalen-1-olate)
CID 57621671
Beryllium bis(2-phenanthro[9,10-d][1,3]oxazol-3-ium-2-ylphenolate)
CID 57621803
Beryllium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate
CID 57763979
2-[6-(5,6-Dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole
CID 58028232
2-[4,8-Dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-6-methyl-1,3-benzoxazole
CID 58028244
2-[2,5-Dimethyl-4-(6-phenyl-1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3-benzoxazole
CID 58028251
6-Phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 58028252
2-[6-(5,7-Dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole
CID 58028253
2-[9,10-Dimethyl-6-(6-methyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-6-methyl-1,3-benzoxazole
CID 58028255
2-[6-(5,6-Diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole
CID 58028258

Frequently Asked Questions

What is the IUPAC name of beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate?
The IUPAC name of beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate (CID 59136655) is beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate.
What is the SMILES notation for beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate?
The canonical SMILES for beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate is [Be+2].[O-]c1ccc2ccccc2c1-c1[nH+]c2ccccc2o1.[O-]c1ccc2ccccc2c1-c1[nH+]c2ccccc2s1.
What is the InChIKey of beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate?
The InChIKey is XOWAQSYSSGATLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2.C17H11NOS.Be/c2*19-14-10-9-11-5-1-2-6-12(11)16(14)17-18-13-7-3-4-8-15(13)20-17;/h2*1-10,19H;/q;;+2.
What are the key properties of beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate?
beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate has a molecular weight of 547.64 g/mol, XLogP of 6.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate;1-(1,3-benzoxazol-3-ium-2-yl)naphthalen-2-olate is sourced from PubChem (CID 59136655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).