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

C31H27CuN5O4S — CID 91826775

IUPACcopper 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
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(CC(=O)[O-])Cc3cccc(n3)C2)c1[O-].[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/p-2
InChIKeyZSQMMWHLZCEBEE-UHFFFAOYSA-L
MW629.20 g/mol
LogP3.10
Rot. Bonds6

About 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

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 (PubChem CID 91826775) has the molecular formula C31H27CuN5O4S and a molecular weight of 629.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecopper 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
PubChem CID91826775
Molecular FormulaC31H27CuN5O4S
Molecular Weight629.20 g/mol
Exact Mass628.11
IUPAC Namecopper 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
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(CC(=O)[O-])Cc3cccc(n3)C2)c1[O-].[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/p-2
InChIKeyZSQMMWHLZCEBEE-UHFFFAOYSA-L
XLogP3.10
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.20
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(CC(=O)[O-])Cc3cccc(n3)C2)c1[O-].[Cu+2].
What is the InChIKey of 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?
The InChIKey is ZSQMMWHLZCEBEE-UHFFFAOYSA-L. 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/p-2.
What are the key properties of 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?
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 has a molecular weight of 629.20 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91826775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).