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

C30H29N5O2S — CID 137013261

IUPAC4-(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
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(C)Cc3cccc(n3)C2)c1O
InChIInChI=1S/C30H29N5O2S/c1-34-16-22-7-5-9-24(31-22)18-35(19-25-10-6-8-23(17-34)32-25)15-21-13-20(14-27(37-2)29(21)36)30-33-26-11-3-4-12-28(26)38-30/h3-14,36H,15-19H2,1-2H3
InChIKeyXNLBOEOJFGLDOR-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.62
Rot. Bonds4

About 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-[(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 (PubChem CID 137013261) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID137013261
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC Name4-(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
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(C)Cc3cccc(n3)C2)c1O
InChIInChI=1S/C30H29N5O2S/c1-34-16-22-7-5-9-24(31-22)18-35(19-25-10-6-8-23(17-34)32-25)15-21-13-20(14-27(37-2)29(21)36)30-33-26-11-3-4-12-28(26)38-30/h3-14,36H,15-19H2,1-2H3
InChIKeyXNLBOEOJFGLDOR-UHFFFAOYSA-N
XLogP5.62
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CN(C)Cc3cccc(n3)C2)c1O.
What is the InChIKey of 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?
The InChIKey is XNLBOEOJFGLDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-34-16-22-7-5-9-24(31-22)18-35(19-25-10-6-8-23(17-34)32-25)15-21-13-20(14-27(37-2)29(21)36)30-33-26-11-3-4-12-28(26)38-30/h3-14,36H,15-19H2,1-2H3.
What are the key properties of 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-[(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 has a molecular weight of 523.66 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137013261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).