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

C32H30N2OS2 — CID 85343311

IUPAC2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole
SMILESc1ccc2c(CCOc3cc4c(cc3CCCSc3nc5ccccc5s3)C3CCC4N3)cccc2c1
InChIInChI=1S/C32H30N2OS2/c1-2-11-24-21(7-1)8-5-9-22(24)16-17-35-30-20-26-25(27-14-15-28(26)33-27)19-23(30)10-6-18-36-32-34-29-12-3-4-13-31(29)37-32/h1-5,7-9,11-13,19-20,27-28,33H,6,10,14-18H2
InChIKeySBLRGUHHHJUYGO-UHFFFAOYSA-N
MW522.74 g/mol
LogP8.28
Rot. Bonds9

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

2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole (PubChem CID 85343311) has the molecular formula C32H30N2OS2 and a molecular weight of 522.74 g/mol. Its IUPAC name is 2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole
PubChem CID85343311
Molecular FormulaC32H30N2OS2
Molecular Weight522.74 g/mol
Exact Mass522.18
IUPAC Name2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole
SMILESc1ccc2c(CCOc3cc4c(cc3CCCSc3nc5ccccc5s3)C3CCC4N3)cccc2c1
InChIInChI=1S/C32H30N2OS2/c1-2-11-24-21(7-1)8-5-9-22(24)16-17-35-30-20-26-25(27-14-15-28(26)33-27)19-23(30)10-6-18-36-32-34-29-12-3-4-13-31(29)37-32/h1-5,7-9,11-13,19-20,27-28,33H,6,10,14-18H2
InChIKeySBLRGUHHHJUYGO-UHFFFAOYSA-N
XLogP8.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole (CID 85343311) is 2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole is c1ccc2c(CCOc3cc4c(cc3CCCSc3nc5ccccc5s3)C3CCC4N3)cccc2c1.
What is the InChIKey of 2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole?
The InChIKey is SBLRGUHHHJUYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2OS2/c1-2-11-24-21(7-1)8-5-9-22(24)16-17-35-30-20-26-25(27-14-15-28(26)33-27)19-23(30)10-6-18-36-32-34-29-12-3-4-13-31(29)37-32/h1-5,7-9,11-13,19-20,27-28,33H,6,10,14-18H2.
What are the key properties of 2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole?
2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole has a molecular weight of 522.74 g/mol, XLogP of 8.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(2-naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 85343311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).