(6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene

C21H21BrN4S — CID 143096631

IUPAC(6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene
SMILESCc1c(/N=N/c2nc3ccc(Br)cc3s2)cc2c3c1CCCN3C(C)CC2
InChIInChI=1S/C21H21BrN4S/c1-12-5-6-14-10-18(13(2)16-4-3-9-26(12)20(14)16)24-25-21-23-17-8-7-15(22)11-19(17)27-21/h7-8,10-12H,3-6,9H2,1-2H3/b25-24+
InChIKeyGBJQTLUPMKTHIE-OCOZRVBESA-N
MW441.40 g/mol
LogP6.87
Rot. Bonds2

About (6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene

(6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene (PubChem CID 143096631) has the molecular formula C21H21BrN4S and a molecular weight of 441.40 g/mol. Its IUPAC name is (6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene.

Molecular Properties

Compound Name(6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene
PubChem CID143096631
Molecular FormulaC21H21BrN4S
Molecular Weight441.40 g/mol
Exact Mass440.07
IUPAC Name(6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene
SMILESCc1c(/N=N/c2nc3ccc(Br)cc3s2)cc2c3c1CCCN3C(C)CC2
InChIInChI=1S/C21H21BrN4S/c1-12-5-6-14-10-18(13(2)16-4-3-9-26(12)20(14)16)24-25-21-23-17-8-7-15(22)11-19(17)27-21/h7-8,10-12H,3-6,9H2,1-2H3/b25-24+
InChIKeyGBJQTLUPMKTHIE-OCOZRVBESA-N
XLogP6.87
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.40
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene?
The IUPAC name of (6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene (CID 143096631) is (6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene.
What is the SMILES notation for (6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene?
The canonical SMILES for (6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene is Cc1c(/N=N/c2nc3ccc(Br)cc3s2)cc2c3c1CCCN3C(C)CC2.
What is the InChIKey of (6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene?
The InChIKey is GBJQTLUPMKTHIE-OCOZRVBESA-N. The full InChI is InChI=1S/C21H21BrN4S/c1-12-5-6-14-10-18(13(2)16-4-3-9-26(12)20(14)16)24-25-21-23-17-8-7-15(22)11-19(17)27-21/h7-8,10-12H,3-6,9H2,1-2H3/b25-24+.
What are the key properties of (6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene?
(6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene has a molecular weight of 441.40 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3-benzothiazol-2-yl)-(2,8-dimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)diazene is sourced from PubChem (CID 143096631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).