5-chloro-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

C32H29ClN2OS2 — CID 10437723

IUPAC5-chloro-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
SMILESClc1ccc2sc(SCCCc3cc4c(cc3OCCc3cccc5ccccc35)C3CCC4N3)nc2c1
InChIInChI=1S/C32H29ClN2OS2/c33-23-10-13-31-29(18-23)35-32(38-31)37-16-4-8-22-17-25-26(28-12-11-27(25)34-28)19-30(22)36-15-14-21-7-3-6-20-5-1-2-9-24(20)21/h1-3,5-7,9-10,13,17-19,27-28,34H,4,8,11-12,14-16H2
InChIKeySGHUDPDRTOCOLR-UHFFFAOYSA-N
MW557.18 g/mol
LogP8.93
Rot. Bonds9

About 5-chloro-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

5-chloro-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 10437723) has the molecular formula C32H29ClN2OS2 and a molecular weight of 557.18 g/mol. Its IUPAC name is 5-chloro-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 Name5-chloro-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 CID10437723
Molecular FormulaC32H29ClN2OS2
Molecular Weight557.18 g/mol
Exact Mass556.14
IUPAC Name5-chloro-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
SMILESClc1ccc2sc(SCCCc3cc4c(cc3OCCc3cccc5ccccc35)C3CCC4N3)nc2c1
InChIInChI=1S/C32H29ClN2OS2/c33-23-10-13-31-29(18-23)35-32(38-31)37-16-4-8-22-17-25-26(28-12-11-27(25)34-28)19-30(22)36-15-14-21-7-3-6-20-5-1-2-9-24(20)21/h1-3,5-7,9-10,13,17-19,27-28,34H,4,8,11-12,14-16H2
InChIKeySGHUDPDRTOCOLR-UHFFFAOYSA-N
XLogP8.93
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.18
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-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 5-chloro-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 5-chloro-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 10437723) is 5-chloro-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 5-chloro-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 5-chloro-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 Clc1ccc2sc(SCCCc3cc4c(cc3OCCc3cccc5ccccc35)C3CCC4N3)nc2c1.
What is the InChIKey of 5-chloro-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 SGHUDPDRTOCOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2OS2/c33-23-10-13-31-29(18-23)35-32(38-31)37-16-4-8-22-17-25-26(28-12-11-27(25)34-28)19-30(22)36-15-14-21-7-3-6-20-5-1-2-9-24(20)21/h1-3,5-7,9-10,13,17-19,27-28,34H,4,8,11-12,14-16H2.
What are the key properties of 5-chloro-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?
5-chloro-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 557.18 g/mol, XLogP of 8.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-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 10437723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).