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

C44H38N6O3S2 — CID 137013264

IUPAC4-(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
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(Cc3cc(-c4nc5ccccc5s4)cc(C)c3O)Cc3cccc(n3)C2)c1O
InChIInChI=1S/C44H38N6O3S2/c1-27-17-28(43-47-36-13-3-5-15-39(36)54-43)18-30(41(27)51)21-49-23-32-9-7-11-34(45-32)25-50(26-35-12-8-10-33(24-49)46-35)22-31-19-29(20-38(53-2)42(31)52)44-48-37-14-4-6-16-40(37)55-44/h3-20,51-52H,21-26H2,1-2H3
InChIKeyXBUDZJJBJLUSQE-UHFFFAOYSA-N
MW762.96 g/mol
LogP9.48
Rot. Bonds7

About 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

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 (PubChem CID 137013264) has the molecular formula C44H38N6O3S2 and a molecular weight of 762.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID137013264
Molecular FormulaC44H38N6O3S2
Molecular Weight762.96 g/mol
Exact Mass762.24
IUPAC Name4-(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
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(Cc3cc(-c4nc5ccccc5s4)cc(C)c3O)Cc3cccc(n3)C2)c1O
InChIInChI=1S/C44H38N6O3S2/c1-27-17-28(43-47-36-13-3-5-15-39(36)54-43)18-30(41(27)51)21-49-23-32-9-7-11-34(45-32)25-50(26-35-12-8-10-33(24-49)46-35)22-31-19-29(20-38(53-2)42(31)52)44-48-37-14-4-6-16-40(37)55-44/h3-20,51-52H,21-26H2,1-2H3
InChIKeyXBUDZJJBJLUSQE-UHFFFAOYSA-N
XLogP9.48
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(Cc3cc(-c4nc5ccccc5s4)cc(C)c3O)Cc3cccc(n3)C2)c1O.
What is the InChIKey of 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?
The InChIKey is XBUDZJJBJLUSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N6O3S2/c1-27-17-28(43-47-36-13-3-5-15-39(36)54-43)18-30(41(27)51)21-49-23-32-9-7-11-34(45-32)25-50(26-35-12-8-10-33(24-49)46-35)22-31-19-29(20-38(53-2)42(31)52)44-48-37-14-4-6-16-40(37)55-44/h3-20,51-52H,21-26H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 762.96 g/mol, XLogP of 9.48, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137013264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).