2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole

C31H28N2O2S2 — CID 85384269

IUPAC2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole
SMILESc1ccc2c(CCOc3cc4c(cc3OCCSc3nc5ccccc5s3)C3CCC4N3)cccc2c1
InChIInChI=1S/C31H28N2O2S2/c1-2-9-22-20(6-1)7-5-8-21(22)14-15-34-28-18-23-24(26-13-12-25(23)32-26)19-29(28)35-16-17-36-31-33-27-10-3-4-11-30(27)37-31/h1-11,18-19,25-26,32H,12-17H2
InChIKeyKUYOGFBOBRRTME-UHFFFAOYSA-N
MW524.71 g/mol
LogP7.72
Rot. Bonds9

About 2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole

2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole (PubChem CID 85384269) has the molecular formula C31H28N2O2S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole
PubChem CID85384269
Molecular FormulaC31H28N2O2S2
Molecular Weight524.71 g/mol
Exact Mass524.16
IUPAC Name2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole
SMILESc1ccc2c(CCOc3cc4c(cc3OCCSc3nc5ccccc5s3)C3CCC4N3)cccc2c1
InChIInChI=1S/C31H28N2O2S2/c1-2-9-22-20(6-1)7-5-8-21(22)14-15-34-28-18-23-24(26-13-12-25(23)32-26)19-29(28)35-16-17-36-31-33-27-10-3-4-11-30(27)37-31/h1-11,18-19,25-26,32H,12-17H2
InChIKeyKUYOGFBOBRRTME-UHFFFAOYSA-N
XLogP7.72
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole (CID 85384269) is 2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole is c1ccc2c(CCOc3cc4c(cc3OCCSc3nc5ccccc5s3)C3CCC4N3)cccc2c1.
What is the InChIKey of 2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole?
The InChIKey is KUYOGFBOBRRTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2S2/c1-2-9-22-20(6-1)7-5-8-21(22)14-15-34-28-18-23-24(26-13-12-25(23)32-26)19-29(28)35-16-17-36-31-33-27-10-3-4-11-30(27)37-31/h1-11,18-19,25-26,32H,12-17H2.
What are the key properties of 2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole?
2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole has a molecular weight of 524.71 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]oxy]ethylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 85384269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).