dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate

C22H16Li2N2O2S+2 — CID 161035519

IUPACdilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1cccc2ccc[nH+]c12.[O-]c1ccccc1-c1[nH+]c2ccccc2s1
InChIInChI=1S/C13H9NOS.C9H7NO.2Li/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-8,15H;1-6,11H;;/q;;2*+1
InChIKeyUAEVUFVDJUQWEM-UHFFFAOYSA-N
MW386.33 g/mol
LogP-2.81
Rot. Bonds1

About dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate

dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate (PubChem CID 161035519) has the molecular formula C22H16Li2N2O2S+2 and a molecular weight of 386.33 g/mol. Its IUPAC name is dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate.

Molecular Properties

Compound Namedilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate
PubChem CID161035519
Molecular FormulaC22H16Li2N2O2S+2
Molecular Weight386.33 g/mol
Exact Mass386.12
IUPAC Namedilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate
SMILES[Li+].[Li+].[O-]c1cccc2ccc[nH+]c12.[O-]c1ccccc1-c1[nH+]c2ccccc2s1
InChIInChI=1S/C13H9NOS.C9H7NO.2Li/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-8,15H;1-6,11H;;/q;;2*+1
InChIKeyUAEVUFVDJUQWEM-UHFFFAOYSA-N
XLogP-2.81
TPSA74.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 5-2.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate
CID 59219775
magnesium bis(2-(1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 140661110
lithium;potassium;benzo[f]quinolin-4-ium-5-olate;2-quinolin-1-ium-2-ylphenolate
CID 159965073
beryllium 5-naphthalen-1-ylquinolin-1-ium-8-olate
CID 20606751
diberyllium;zinc;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate;2-(1,3-benzothiazol-2-yl)-4-methylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-phenylphenol;2-(1,3-benzothiazol-2-yl)-4-trimethylsilylbenzenethiolate;2-(1,3-benzoxazol-3-ium-2-yl)phenolate;zinc
CID 162273997
lithium quinolin-1-ium-8-ol
CID 166010386
lithium;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;quinolin-1-ium-8-olate
CID 159942085
diberyllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol);bis(2-(1,3-benzothiazol-2-yl)phenol);2-isoquinolin-1-ylphenol;bis(2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate);2-(1-phenylbenzimidazol-2-yl)phenol;2-pyridin-2-ylphenol;quinolin-8-ol;zinc
CID 162274361
lithium 7-(2-phenylphenyl)quinolin-1-ium-8-olate
CID 140801003
diberyllium;bis(benzo[h]quinolin-1-ium-10-olate);2-(1,3-benzothiazol-3-ium-2-yl)phenolate;bis(2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol);bis(2-(1,3-benzothiazol-2-yl)-4-(4-fluorophenyl)phenol);2-(1,3-benzothiazol-2-yl)phenol;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;bis(2-(6-phenyl-1,3-benzothiazol-2-yl)phenol);2-pyridin-2-ylphenol;bis(2-(6-triphenylsilyl-1,3-benzothiazol-2-yl)phenol);zinc
CID 162218832
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
lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600510

Frequently Asked Questions

What is the IUPAC name of dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate?
The IUPAC name of dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate (CID 161035519) is dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate.
What is the SMILES notation for dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate?
The canonical SMILES for dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate is [Li+].[Li+].[O-]c1cccc2ccc[nH+]c12.[O-]c1ccccc1-c1[nH+]c2ccccc2s1.
What is the InChIKey of dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate?
The InChIKey is UAEVUFVDJUQWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NOS.C9H7NO.2Li/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-8,15H;1-6,11H;;/q;;2*+1.
What are the key properties of dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate?
dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate has a molecular weight of 386.33 g/mol, XLogP of -2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate is sourced from PubChem (CID 161035519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).