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

C15H13ClN6S2 — CID 11850697

IUPAC8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propylpurin-6-amine
SMILESCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C15H13ClN6S2/c1-2-6-22-13-10(12(17)18-7-19-13)21-14(22)24-15-20-9-5-3-4-8(16)11(9)23-15/h3-5,7H,2,6H2,1H3,(H2,17,18,19)
InChIKeyLQLZLKSOIZFQRN-UHFFFAOYSA-N
MW376.90 g/mol
LogP4.23
Rot. Bonds4

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

8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propylpurin-6-amine (PubChem CID 11850697) has the molecular formula C15H13ClN6S2 and a molecular weight of 376.90 g/mol. Its IUPAC name is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propylpurin-6-amine.

Molecular Properties

Compound Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propylpurin-6-amine
PubChem CID11850697
Molecular FormulaC15H13ClN6S2
Molecular Weight376.90 g/mol
Exact Mass376.03
IUPAC Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propylpurin-6-amine
SMILESCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C15H13ClN6S2/c1-2-6-22-13-10(12(17)18-7-19-13)21-14(22)24-15-20-9-5-3-4-8(16)11(9)23-15/h3-5,7H,2,6H2,1H3,(H2,17,18,19)
InChIKeyLQLZLKSOIZFQRN-UHFFFAOYSA-N
XLogP4.23
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.90
LogP ≤ 54.23
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-propylpurin-6-amine?
The IUPAC name of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propylpurin-6-amine (CID 11850697) is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propylpurin-6-amine.
What is the SMILES notation for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propylpurin-6-amine?
The canonical SMILES for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propylpurin-6-amine is CCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propylpurin-6-amine?
The InChIKey is LQLZLKSOIZFQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6S2/c1-2-6-22-13-10(12(17)18-7-19-13)21-14(22)24-15-20-9-5-3-4-8(16)11(9)23-15/h3-5,7H,2,6H2,1H3,(H2,17,18,19).
What are the key properties of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propylpurin-6-amine?
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-propylpurin-6-amine has a molecular weight of 376.90 g/mol, XLogP of 4.23, 4 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-propylpurin-6-amine is sourced from PubChem (CID 11850697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).