8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine

C14H11ClN6S2 — CID 11850636

IUPAC8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine
SMILESCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C14H11ClN6S2/c1-2-21-12-9(11(16)17-6-18-12)20-13(21)23-14-19-8-5-3-4-7(15)10(8)22-14/h3-6H,2H2,1H3,(H2,16,17,18)
InChIKeyPFJIUNGUDAQBRN-UHFFFAOYSA-N
MW362.87 g/mol
LogP3.84
Rot. Bonds3

About 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine

8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine (PubChem CID 11850636) has the molecular formula C14H11ClN6S2 and a molecular weight of 362.87 g/mol. Its IUPAC name is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine.

Molecular Properties

Compound Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine
PubChem CID11850636
Molecular FormulaC14H11ClN6S2
Molecular Weight362.87 g/mol
Exact Mass362.02
IUPAC Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine
SMILESCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C14H11ClN6S2/c1-2-21-12-9(11(16)17-6-18-12)20-13(21)23-14-19-8-5-3-4-7(15)10(8)22-14/h3-6H,2H2,1H3,(H2,16,17,18)
InChIKeyPFJIUNGUDAQBRN-UHFFFAOYSA-N
XLogP3.84
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine?
The IUPAC name of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine (CID 11850636) is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine.
What is the SMILES notation for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine?
The canonical SMILES for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine is CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine?
The InChIKey is PFJIUNGUDAQBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6S2/c1-2-21-12-9(11(16)17-6-18-12)20-13(21)23-14-19-8-5-3-4-7(15)10(8)22-14/h3-6H,2H2,1H3,(H2,16,17,18).
What are the key properties of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine?
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine has a molecular weight of 362.87 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-ethylpurin-6-amine is sourced from PubChem (CID 11850636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).