2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol

C14H11ClN6OS2 — CID 11850899

IUPAC2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol
SMILESNc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCO
InChIInChI=1S/C14H11ClN6OS2/c15-7-2-1-3-8-10(7)23-14(19-8)24-13-20-9-11(16)17-6-18-12(9)21(13)4-5-22/h1-3,6,22H,4-5H2,(H2,16,17,18)
InChIKeyLLBOKJHIOONDOB-UHFFFAOYSA-N
MW378.87 g/mol
LogP2.82
Rot. Bonds4

About 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol

2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol (PubChem CID 11850899) has the molecular formula C14H11ClN6OS2 and a molecular weight of 378.87 g/mol. Its IUPAC name is 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol.

Molecular Properties

Compound Name2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol
PubChem CID11850899
Molecular FormulaC14H11ClN6OS2
Molecular Weight378.87 g/mol
Exact Mass378.01
IUPAC Name2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol
SMILESNc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCO
InChIInChI=1S/C14H11ClN6OS2/c15-7-2-1-3-8-10(7)23-14(19-8)24-13-20-9-11(16)17-6-18-12(9)21(13)4-5-22/h1-3,6,22H,4-5H2,(H2,16,17,18)
InChIKeyLLBOKJHIOONDOB-UHFFFAOYSA-N
XLogP2.82
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.87
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

Acetic acid 2-[6-amino-8-(7-chloro-benzothiazol-2-ylsulfanyl)-purin-9-yl]-ethyl ester
CID 11850698
4-{6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-9-yl}butan-1-ol
CID 11849867
9-[2-(tert-butylamino)ethyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11849868
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(cyclopropylamino)ethyl]-9H-purin-6-amine
CID 11849869
9-[3-(tert-butylamino)propyl]-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-6-amine
CID 11849870
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethyl-9H-purin-6-amine
CID 11850636
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propyl-9H-purin-6-amine
CID 11850697
4-{6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-9-yl}butyl acetate
CID 11850699
5-{6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9H-purin-9-yl}pentanenitrile
CID 11850700
3-(6-amino-8-(7-chlorobenzo[d]thiazol-2-ylthio)-9H-purin-9-yl)propan-1-ol
CID 11850764
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-[2-(morpholin-4-yl)ethyl]-9H-purin-6-amine
CID 11850765
8-(7-chloro-benzothiazol-2-ylsulfanyl)-9-[2-(2,2-dimethyl-propylamino)-ethyl]-9H-purin-6-yl amine
CID 11850766

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol?
The IUPAC name of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol (CID 11850899) is 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol.
What is the SMILES notation for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol?
The canonical SMILES for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol is Nc1ncnc2c1nc(Sc1nc3cccc(Cl)c3s1)n2CCO.
What is the InChIKey of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol?
The InChIKey is LLBOKJHIOONDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6OS2/c15-7-2-1-3-8-10(7)23-14(19-8)24-13-20-9-11(16)17-6-18-12(9)21(13)4-5-22/h1-3,6,22H,4-5H2,(H2,16,17,18).
What are the key properties of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol?
2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol has a molecular weight of 378.87 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethanol is sourced from PubChem (CID 11850899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).