copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)

C44H40CuN6O4S2 — CID 139121066

IUPACcopper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN(C)Cc2ccccn2)c1[O-].COc1cc(-c2nc3ccccc3s2)cc(CN(C)Cc2ccccn2)c1[O-].[Cu+2]
InChIInChI=1S/2C22H21N3O2S.Cu/c2*1-25(14-17-7-5-6-10-23-17)13-16-11-15(12-19(27-2)21(16)26)22-24-18-8-3-4-9-20(18)28-22;/h2*3-12,26H,13-14H2,1-2H3;/q;;+2/p-2
InChIKeyMCEIGWQQZDDKGS-UHFFFAOYSA-L
MW844.52 g/mol
LogP8.14
Rot. Bonds12

About copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)

copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate) (PubChem CID 139121066) has the molecular formula C44H40CuN6O4S2 and a molecular weight of 844.52 g/mol. Its IUPAC name is copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate).

Molecular Properties

Compound Namecopper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)
PubChem CID139121066
Molecular FormulaC44H40CuN6O4S2
Molecular Weight844.52 g/mol
Exact Mass843.18
IUPAC Namecopper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN(C)Cc2ccccn2)c1[O-].COc1cc(-c2nc3ccccc3s2)cc(CN(C)Cc2ccccn2)c1[O-].[Cu+2]
InChIInChI=1S/2C22H21N3O2S.Cu/c2*1-25(14-17-7-5-6-10-23-17)13-16-11-15(12-19(27-2)21(16)26)22-24-18-8-3-4-9-20(18)28-22;/h2*3-12,26H,13-14H2,1-2H3;/q;;+2/p-2
InChIKeyMCEIGWQQZDDKGS-UHFFFAOYSA-L
XLogP8.14
TPSA122.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.52
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

16-[2-[4-(1,3-Benzothiazol-2-yl)phenoxy]ethoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 70685656
16-[3-[4-(1,3-Benzothiazol-2-yl)phenoxy]propoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene bromide
CID 70696163
2-[2-(3,4-Dimethoxyphenyl)-3-pyridinyl]-1,3-benzothiazole
CID 155548392
Copper bis(2-(1,3-benzothiazol-2-yl)-6-methoxyphenolate)
CID 139142375
Bis(2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-6-methoxy-4-methylphenolate);bis(oxygen(2-));tetrakis(propan-1-olate);bis(vanadium)
CID 139164658
16-[2-[4-(1,3-Benzothiazol-2-yl)phenoxy]ethoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 70685657
16-[3-[4-(1,3-Benzothiazol-2-yl)phenoxy]propoxy]-17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 70696164
2-[4-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-3-methylphenyl]-1,3-benzothiazole
CID 89958822
2-[4-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]phenyl]-1,3-benzothiazole
CID 89958827
2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]-4-methylphenyl]-1,3-benzothiazole
CID 89958829
2-[3-[[4-[[2-methoxy-5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]phenoxy]methyl]piperazin-1-yl]methoxy]phenyl]-1,3-benzothiazole
CID 89958830
Copper 2-[11-[[5-(1,3-benzothiazol-2-yl)-3-methoxy-2-oxidophenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetate
CID 91826775

Frequently Asked Questions

What is the IUPAC name of copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)?
The IUPAC name of copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate) (CID 139121066) is copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate).
What is the SMILES notation for copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)?
The canonical SMILES for copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate) is COc1cc(-c2nc3ccccc3s2)cc(CN(C)Cc2ccccn2)c1[O-].COc1cc(-c2nc3ccccc3s2)cc(CN(C)Cc2ccccn2)c1[O-].[Cu+2].
What is the InChIKey of copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)?
The InChIKey is MCEIGWQQZDDKGS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H21N3O2S.Cu/c2*1-25(14-17-7-5-6-10-23-17)13-16-11-15(12-19(27-2)21(16)26)22-24-18-8-3-4-9-20(18)28-22;/h2*3-12,26H,13-14H2,1-2H3;/q;;+2/p-2.
What are the key properties of copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)?
copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate) has a molecular weight of 844.52 g/mol, XLogP of 8.14, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate) is sourced from PubChem (CID 139121066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).