copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate)

C28H20CuN2O4S2 — CID 139142375

IUPACcopper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate)
SMILESCOc1cccc(-c2nc3ccccc3s2)c1[O-].COc1cccc(-c2nc3ccccc3s2)c1[O-].[Cu+2]
InChIInChI=1S/2C14H11NO2S.Cu/c2*1-17-11-7-4-5-9(13(11)16)14-15-10-6-2-3-8-12(10)18-14;/h2*2-8,16H,1H3;/q;;+2/p-2
InChIKeyQHVVKSBNPNYMCD-UHFFFAOYSA-L
MW576.16 g/mol
LogP6.09
Rot. Bonds4

About copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate)

copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate) (PubChem CID 139142375) has the molecular formula C28H20CuN2O4S2 and a molecular weight of 576.16 g/mol. Its IUPAC name is copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate).

Molecular Properties

Compound Namecopper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate)
PubChem CID139142375
Molecular FormulaC28H20CuN2O4S2
Molecular Weight576.16 g/mol
Exact Mass575.02
IUPAC Namecopper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate)
SMILESCOc1cccc(-c2nc3ccccc3s2)c1[O-].COc1cccc(-c2nc3ccccc3s2)c1[O-].[Cu+2]
InChIInChI=1S/2C14H11NO2S.Cu/c2*1-17-11-7-4-5-9(13(11)16)14-15-10-6-2-3-8-12(10)18-14;/h2*2-8,16H,1H3;/q;;+2/p-2
InChIKeyQHVVKSBNPNYMCD-UHFFFAOYSA-L
XLogP6.09
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.16
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate) with MolForge

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

Launch Full Analysis

Related Compounds

2-(2'-Hydroxy-3'-methoxyphenyl)benzothiazole
CID 95754
5-[2,2-Bis(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenol
CID 3972699
2-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride
CID 44522100
2-[1-[4-[(3-Phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]butyl]piperidin-4-yl]-1,3-benzothiazole
CID 85471165
2-[1-[3-[(3-Phenyl-2,3-dihydro-1,4-benzodioxin-2-yl)methoxy]propyl]piperidin-4-yl]-1,3-benzothiazole
CID 85471167
Benzothiazole, 2-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-
CID 5742027
2-[1-(1,3-Benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 3372877
2-[1-(1,3-Benzothiazol-2-yl)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]-1,3-benzothiazole
CID 3588339
4-[2,2-Di(1,3-benzothiazol-2-yl)vinyl]-2-methoxyphenol
CID 3627974
2-[1-(1,3-Benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole
CID 4611582
2-[1-(1,3-Benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5011383
2-(2,3-Dimethoxyphenyl)benzothiazole
CID 233872

Frequently Asked Questions

What is the IUPAC name of copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate)?
The IUPAC name of copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate) (CID 139142375) is copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate).
What is the SMILES notation for copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate)?
The canonical SMILES for copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate) is COc1cccc(-c2nc3ccccc3s2)c1[O-].COc1cccc(-c2nc3ccccc3s2)c1[O-].[Cu+2].
What is the InChIKey of copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate)?
The InChIKey is QHVVKSBNPNYMCD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H11NO2S.Cu/c2*1-17-11-7-4-5-9(13(11)16)14-15-10-6-2-3-8-12(10)18-14;/h2*2-8,16H,1H3;/q;;+2/p-2.
What are the key properties of copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate)?
copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate) has a molecular weight of 576.16 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate) is sourced from PubChem (CID 139142375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).