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

C₄₄H₄₀CuN₆O₄S₂ — CID 139121066

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 Name: Copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)
• PubChem CID: 139121066
• Molecular Formula: C₄₄H₄₀CuN₆O₄S₂
• Molecular Weight: 844.52 g/mol
• Exact Mass: 843.18
• IUPAC Name: copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)
• SMILES: COc1cc(-c2nc3ccccc3s2)cc(CN(C)Cc2ccccn2)c1[O-].COc1cc(-c2nc3ccccc3s2)cc(CN(C)Cc2ccccn2)c1[O-].[Cu+2]
• InChI: 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
• InChIKey: MCEIGWQQZDDKGS-UHFFFAOYSA-L
• XLogP: 8.14
• TPSA: 122.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.52
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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).

Sources

• PubChem CID 139121066 — identifiers, structure, computed properties (public domain)

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