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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).