2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole

C13H15N5OS2 — CID 71999566

IUPAC2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole
SMILESCCOC(C)c1nc(CSc2ncnc3nc[nH]c23)cs1
InChIInChI=1S/C13H15N5OS2/c1-3-19-8(2)12-18-9(4-20-12)5-21-13-10-11(15-6-14-10)16-7-17-13/h4,6-8H,3,5H2,1-2H3,(H,14,15,16,17)
InChIKeyKZLHAGVDXNCSNM-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.20
Rot. Bonds6

About 2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole

2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole (PubChem CID 71999566) has the molecular formula C13H15N5OS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole
PubChem CID71999566
Molecular FormulaC13H15N5OS2
Molecular Weight321.43 g/mol
Exact Mass321.07
IUPAC Name2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole
SMILESCCOC(C)c1nc(CSc2ncnc3nc[nH]c23)cs1
InChIInChI=1S/C13H15N5OS2/c1-3-19-8(2)12-18-9(4-20-12)5-21-13-10-11(15-6-14-10)16-7-17-13/h4,6-8H,3,5H2,1-2H3,(H,14,15,16,17)
InChIKeyKZLHAGVDXNCSNM-UHFFFAOYSA-N
XLogP3.20
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole?
The IUPAC name of 2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole (CID 71999566) is 2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole?
The canonical SMILES for 2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole is CCOC(C)c1nc(CSc2ncnc3nc[nH]c23)cs1.
What is the InChIKey of 2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole?
The InChIKey is KZLHAGVDXNCSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS2/c1-3-19-8(2)12-18-9(4-20-12)5-21-13-10-11(15-6-14-10)16-7-17-13/h4,6-8H,3,5H2,1-2H3,(H,14,15,16,17).
What are the key properties of 2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole?
2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole has a molecular weight of 321.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-thiazole is sourced from PubChem (CID 71999566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).