2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone

C10H6ClN5OS — CID 164627696

IUPAC2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cn1cnc2c(Cl)ncnc21)c1nccs1
InChIInChI=1S/C10H6ClN5OS/c11-8-7-9(14-4-13-8)16(5-15-7)3-6(17)10-12-1-2-18-10/h1-2,4-5H,3H2
InChIKeyKQIUULVNQYLZIU-UHFFFAOYSA-N
MW279.71 g/mol
LogP1.82
Rot. Bonds3

About 2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone

2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone (PubChem CID 164627696) has the molecular formula C10H6ClN5OS and a molecular weight of 279.71 g/mol. Its IUPAC name is 2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone
PubChem CID164627696
Molecular FormulaC10H6ClN5OS
Molecular Weight279.71 g/mol
Exact Mass279.00
IUPAC Name2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cn1cnc2c(Cl)ncnc21)c1nccs1
InChIInChI=1S/C10H6ClN5OS/c11-8-7-9(14-4-13-8)16(5-15-7)3-6(17)10-12-1-2-18-10/h1-2,4-5H,3H2
InChIKeyKQIUULVNQYLZIU-UHFFFAOYSA-N
XLogP1.82
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.71
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone (CID 164627696) is 2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone is O=C(Cn1cnc2c(Cl)ncnc21)c1nccs1.
What is the InChIKey of 2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone?
The InChIKey is KQIUULVNQYLZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN5OS/c11-8-7-9(14-4-13-8)16(5-15-7)3-6(17)10-12-1-2-18-10/h1-2,4-5H,3H2.
What are the key properties of 2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone?
2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone has a molecular weight of 279.71 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropurin-9-yl)-1-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 164627696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).