copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol

C29H26CuN5O2S+ — CID 140681952

IUPACcopper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)C[N-]Cc3cccc(n3)C2)c1O.[Cu+2]
InChIInChI=1S/C29H26N5O2S.Cu/c1-36-26-13-19(29-33-25-10-2-3-11-27(25)37-29)12-20(28(26)35)16-34-17-23-8-4-6-21(31-23)14-30-15-22-7-5-9-24(18-34)32-22;/h2-13,35H,14-18H2,1H3;/q-1;+2
InChIKeyPHDMDNPTGUYYEB-UHFFFAOYSA-N
MW572.17 g/mol
LogP6.05
Rot. Bonds4

About copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol

copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol (PubChem CID 140681952) has the molecular formula C29H26CuN5O2S+ and a molecular weight of 572.17 g/mol. Its IUPAC name is copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol.

Molecular Properties

Compound Namecopper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol
PubChem CID140681952
Molecular FormulaC29H26CuN5O2S+
Molecular Weight572.17 g/mol
Exact Mass571.11
IUPAC Namecopper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)C[N-]Cc3cccc(n3)C2)c1O.[Cu+2]
InChIInChI=1S/C29H26N5O2S.Cu/c1-36-26-13-19(29-33-25-10-2-3-11-27(25)37-29)12-20(28(26)35)16-34-17-23-8-4-6-21(31-23)14-30-15-22-7-5-9-24(18-34)32-22;/h2-13,35H,14-18H2,1H3;/q-1;+2
InChIKeyPHDMDNPTGUYYEB-UHFFFAOYSA-N
XLogP6.05
TPSA85.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.17
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol with MolForge

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Related Compounds

Copper bis(4-(1,3-benzothiazol-2-yl)-2-methoxy-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate)
CID 139121066
4-(1,3-Benzothiazol-2-yl)-2-methoxy-6-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 155806753
4-(1,3-Benzothiazol-2-yl)-2-methoxy-6-(piperidin-1-ylmethyl)phenol
CID 155806757
2-[11-[[5-(1,3-Benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid
CID 136666746
4-(1,3-Benzothiazol-2-yl)-2-[[[6-[[(6-ethyl-2-pyridinyl)methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]methyl]-6-methoxyphenol
CID 136952963
anti-AD L1
CID 137013260
4-(1,3-Benzothiazol-2-yl)-2-methoxy-6-[(11-methyl-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl)methyl]phenol
CID 137013261
4-(1,3-Benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol
CID 137013262
4-(1,3-Benzothiazol-2-yl)-2-methoxy-6-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol
CID 137013263
4-(1,3-Benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methylphenol
CID 137013264
Copper 4-(1,3-benzothiazol-2-yl)-2-[[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(17),5(18),6,8,13,15-hexaen-3-yl]methyl]-6-methoxyphenol
CID 140681950
Copper 2-[11-[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl]-3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-yl]acetic acid
CID 140681951

Frequently Asked Questions

What is the IUPAC name of copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol?
The IUPAC name of copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol (CID 140681952) is copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol.
What is the SMILES notation for copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol?
The canonical SMILES for copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol is COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)C[N-]Cc3cccc(n3)C2)c1O.[Cu+2].
What is the InChIKey of copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol?
The InChIKey is PHDMDNPTGUYYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N5O2S.Cu/c1-36-26-13-19(29-33-25-10-2-3-11-27(25)37-29)12-20(28(26)35)16-34-17-23-8-4-6-21(31-23)14-30-15-22-7-5-9-24(18-34)32-22;/h2-13,35H,14-18H2,1H3;/q-1;+2.
What are the key properties of copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol?
copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol has a molecular weight of 572.17 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper 4-(1,3-benzothiazol-2-yl)-2-methoxy-6-(3,17,18-triaza-11-azanidatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol is sourced from PubChem (CID 140681952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).