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

C31H29CuN5O4S+2 — CID 140681951

IUPACcopper 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
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(CC(=O)O)Cc3cccc(n3)C2)c1O.[Cu+2]
InChIInChI=1S/C31H29N5O4S.Cu/c1-40-27-13-20(31-34-26-10-2-3-11-28(26)41-31)12-21(30(27)39)14-35-15-22-6-4-8-24(32-22)17-36(19-29(37)38)18-25-9-5-7-23(16-35)33-25;/h2-13,39H,14-19H2,1H3,(H,37,38);/q;+2
InChIKeyZSQMMWHLZCEBEE-UHFFFAOYSA-N
MW631.22 g/mol
LogP5.07
Rot. Bonds6

About 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

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 (PubChem CID 140681951) has the molecular formula C31H29CuN5O4S+2 and a molecular weight of 631.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecopper 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
PubChem CID140681951
Molecular FormulaC31H29CuN5O4S+2
Molecular Weight631.22 g/mol
Exact Mass630.12
IUPAC Namecopper 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
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(CC(=O)O)Cc3cccc(n3)C2)c1O.[Cu+2]
InChIInChI=1S/C31H29N5O4S.Cu/c1-40-27-13-20(31-34-26-10-2-3-11-28(26)41-31)12-21(30(27)39)14-35-15-22-6-4-8-24(32-22)17-36(19-29(37)38)18-25-9-5-7-23(16-35)33-25;/h2-13,39H,14-19H2,1H3,(H,37,38);/q;+2
InChIKeyZSQMMWHLZCEBEE-UHFFFAOYSA-N
XLogP5.07
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.22
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
Methyl 2-[[6-[[[5-(1,3-benzothiazol-2-yl)-2-hydroxy-3-methoxyphenyl]methyl-methylamino]methyl]-2-pyridinyl]methyl-methylamino]acetate
CID 136952965
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-[[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 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
4-(1,3-Benzothiazol-2-yl)-2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]-6-methoxyphenol;chlorocopper
CID 140681954
Copper 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 140681955
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;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;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 160745325

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(CC(=O)O)Cc3cccc(n3)C2)c1O.[Cu+2].
What is the InChIKey of 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?
The InChIKey is ZSQMMWHLZCEBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4S.Cu/c1-40-27-13-20(31-34-26-10-2-3-11-28(26)41-31)12-21(30(27)39)14-35-15-22-6-4-8-24(32-22)17-36(19-29(37)38)18-25-9-5-7-23(16-35)33-25;/h2-13,39H,14-19H2,1H3,(H,37,38);/q;+2.
What are the key properties of 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?
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 has a molecular weight of 631.22 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140681951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).