beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate

C36H26BeN2O2S2+2 — CID 140815310

IUPACberyllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate
SMILESCc1ccc2[nH+]c(-c3ccc4ccccc4c3[O-])sc2c1.Cc1ccc2sc(-c3ccc4ccccc4c3[O-])[nH+]c2c1.[Be+2]
InChIInChI=1S/2C18H13NOS.Be/c1-11-6-9-16-15(10-11)19-18(21-16)14-8-7-12-4-2-3-5-13(12)17(14)20;1-11-6-9-15-16(10-11)21-18(19-15)14-8-7-12-4-2-3-5-13(12)17(14)20;/h2*2-10,20H,1H3;/q;;+2
InChIKeyAEPXDEBKQOAWQI-UHFFFAOYSA-N
MW591.76 g/mol
LogP7.45
Rot. Bonds2

About beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate

beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate (PubChem CID 140815310) has the molecular formula C36H26BeN2O2S2+2 and a molecular weight of 591.76 g/mol. Its IUPAC name is beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate.

Molecular Properties

Compound Nameberyllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate
PubChem CID140815310
Molecular FormulaC36H26BeN2O2S2+2
Molecular Weight591.76 g/mol
Exact Mass591.15
IUPAC Nameberyllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate
SMILESCc1ccc2[nH+]c(-c3ccc4ccccc4c3[O-])sc2c1.Cc1ccc2sc(-c3ccc4ccccc4c3[O-])[nH+]c2c1.[Be+2]
InChIInChI=1S/2C18H13NOS.Be/c1-11-6-9-16-15(10-11)19-18(21-16)14-8-7-12-4-2-3-5-13(12)17(14)20;1-11-6-9-15-16(10-11)21-18(19-15)14-8-7-12-4-2-3-5-13(12)17(14)20;/h2*2-10,20H,1H3;/q;;+2
InChIKeyAEPXDEBKQOAWQI-UHFFFAOYSA-N
XLogP7.45
TPSA74.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

triberyllium;2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;bis(2-(5,6-dimethyl-1,3-benzothiazol-2-yl)naphthalen-1-ol);tris(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);zinc
CID 162286536
tetraberyllium;bis(1-(1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate);bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(1-(1,3-benzothiazol-2-yl)naphthalen-2-ol);bis(2-(1,3-benzothiazol-2-yl)naphthalen-1-ol);bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(3-(5,6-dimethyl-1,3-benzothiazol-2-yl)naphthalen-2-ol);2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(5-phenyl-1,3-benzothiazol-2-yl)naphthalen-1-ol;2-(5-phenyl-1,3-benzothiazol-2-yl)phenol;zinc
CID 162273358
magnesium bis(2-(1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 140661110
CID 157051001
CID 157051001
beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate
CID 59219775
[2-(1-benzothiophen-2-yl)-5-methylphenyl]methanol
CID 172649831
2-(4-bromonaphthalen-1-yl)-6-methyl-1-benzothiophene
CID 165345944
2-methylbenzo[e][1]benzothiole
CID 13101461
5-methylhexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3(8),4,6,9,12,14,16,19,21,23,25-tridecaene
CID 11057003
8-methylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene
CID 159418774
8-(3-methylphenyl)naphtho[2,1-b][1]benzothiole
CID 166880433
5-methyl-2-(2-methylnaphthalen-1-yl)aniline
CID 82767076

Frequently Asked Questions

What is the IUPAC name of beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate?
The IUPAC name of beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate (CID 140815310) is beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate.
What is the SMILES notation for beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate?
The canonical SMILES for beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate is Cc1ccc2[nH+]c(-c3ccc4ccccc4c3[O-])sc2c1.Cc1ccc2sc(-c3ccc4ccccc4c3[O-])[nH+]c2c1.[Be+2].
What is the InChIKey of beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate?
The InChIKey is AEPXDEBKQOAWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13NOS.Be/c1-11-6-9-16-15(10-11)19-18(21-16)14-8-7-12-4-2-3-5-13(12)17(14)20;1-11-6-9-15-16(10-11)21-18(19-15)14-8-7-12-4-2-3-5-13(12)17(14)20;/h2*2-10,20H,1H3;/q;;+2.
What are the key properties of beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate?
beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate has a molecular weight of 591.76 g/mol, XLogP of 7.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate;2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate is sourced from PubChem (CID 140815310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).