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

C29H27N5O2S — CID 137013263

IUPAC4-(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
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CNCc3cccc(n3)C2)c1O
InChIInChI=1S/C29H27N5O2S/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/h2-13,30,35H,14-18H2,1H3
InChIKeyKHXYYBQVWXRQAY-UHFFFAOYSA-N
MW509.64 g/mol
LogP5.27
Rot. Bonds4

About 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

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 (PubChem CID 137013263) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID137013263
Molecular FormulaC29H27N5O2S
Molecular Weight509.64 g/mol
Exact Mass509.19
IUPAC Name4-(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
SMILESCOc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CNCc3cccc(n3)C2)c1O
InChIInChI=1S/C29H27N5O2S/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/h2-13,30,35H,14-18H2,1H3
InChIKeyKHXYYBQVWXRQAY-UHFFFAOYSA-N
XLogP5.27
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 55.27
H-Bond Donors ≤ 52
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-(3,11,17,18-tetrazatricyclo[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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2nc3ccccc3s2)cc(CN2Cc3cccc(n3)CNCc3cccc(n3)C2)c1O.
What is the InChIKey of 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?
The InChIKey is KHXYYBQVWXRQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/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/h2-13,30,35H,14-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 509.64 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 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-(3,11,17,18-tetrazatricyclo[11.3.1.15,9]octadeca-1(16),5,7,9(18),13(17),14-hexaen-3-ylmethyl)phenol is sourced from PubChem (CID 137013263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).