copper bis(2-(1,3-benzothiazol-2-yl)phenolate)

C26H16CuN2O2S2 — CID 139087600

IUPACcopper bis(2-(1,3-benzothiazol-2-yl)phenolate)
SMILES[Cu+2].[O-]c1ccccc1-c1nc2ccccc2s1.[O-]c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/2C13H9NOS.Cu/c2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h2*1-8,15H;/q;;+2/p-2
InChIKeyONRDCBKXOZXJNU-UHFFFAOYSA-L
MW516.11 g/mol
LogP6.07
Rot. Bonds2

About copper bis(2-(1,3-benzothiazol-2-yl)phenolate)

copper bis(2-(1,3-benzothiazol-2-yl)phenolate) (PubChem CID 139087600) has the molecular formula C26H16CuN2O2S2 and a molecular weight of 516.11 g/mol. Its IUPAC name is copper bis(2-(1,3-benzothiazol-2-yl)phenolate).

Molecular Properties

Compound Namecopper bis(2-(1,3-benzothiazol-2-yl)phenolate)
PubChem CID139087600
Molecular FormulaC26H16CuN2O2S2
Molecular Weight516.11 g/mol
Exact Mass514.99
IUPAC Namecopper bis(2-(1,3-benzothiazol-2-yl)phenolate)
SMILES[Cu+2].[O-]c1ccccc1-c1nc2ccccc2s1.[O-]c1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/2C13H9NOS.Cu/c2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h2*1-8,15H;/q;;+2/p-2
InChIKeyONRDCBKXOZXJNU-UHFFFAOYSA-L
XLogP6.07
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.11
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Bis(1,3-benzothiazol-2-ylthio)methyl)phenol
CID 241878
2-[1-(1,3-Benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole
CID 3588339
2-[1-(1,3-Benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5011383
Bis(2-(2-hydroxyphenyl)benzothiazolate)
CID 21707781
2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
CID 138753339
2-[(E)-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenol
CID 136239355
2-[2-[[2-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219154
2-[2-[[3-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219155
2-[2-[[4-[[2-(1,3-Benzothiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3-benzothiazole
CID 139219156
2-[2-[2-[2-[2-[2-(1,3-Benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 139219157
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621757
2-(1,3-benzothiazol-2-yl)-4-(N-phenylanilino)phenol
CID 135977738

Frequently Asked Questions

What is the IUPAC name of copper bis(2-(1,3-benzothiazol-2-yl)phenolate)?
The IUPAC name of copper bis(2-(1,3-benzothiazol-2-yl)phenolate) (CID 139087600) is copper bis(2-(1,3-benzothiazol-2-yl)phenolate).
What is the SMILES notation for copper bis(2-(1,3-benzothiazol-2-yl)phenolate)?
The canonical SMILES for copper bis(2-(1,3-benzothiazol-2-yl)phenolate) is [Cu+2].[O-]c1ccccc1-c1nc2ccccc2s1.[O-]c1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of copper bis(2-(1,3-benzothiazol-2-yl)phenolate)?
The InChIKey is ONRDCBKXOZXJNU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9NOS.Cu/c2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h2*1-8,15H;/q;;+2/p-2.
What are the key properties of copper bis(2-(1,3-benzothiazol-2-yl)phenolate)?
copper bis(2-(1,3-benzothiazol-2-yl)phenolate) has a molecular weight of 516.11 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2-(1,3-benzothiazol-2-yl)phenolate) is sourced from PubChem (CID 139087600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).