3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione

C21H18N6O4S — CID 168679715

IUPAC3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2CC(=O)c1ccc(O)cc1
InChIInChI=1S/C21H18N6O4S/c1-2-26-18-17(19(30)24-20(26)31)27(11-15(29)12-3-5-14(28)6-4-12)16(23-18)9-13-10-25-7-8-32-21(25)22-13/h3-8,10,28H,2,9,11H2,1H3,(H,24,30,31)
InChIKeySPHUWCRZHWIWIO-UHFFFAOYSA-N
MW450.48 g/mol
LogP1.79
Rot. Bonds6

About 3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione

3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione (PubChem CID 168679715) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione
PubChem CID168679715
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2CC(=O)c1ccc(O)cc1
InChIInChI=1S/C21H18N6O4S/c1-2-26-18-17(19(30)24-20(26)31)27(11-15(29)12-3-5-14(28)6-4-12)16(23-18)9-13-10-25-7-8-32-21(25)22-13/h3-8,10,28H,2,9,11H2,1H3,(H,24,30,31)
InChIKeySPHUWCRZHWIWIO-UHFFFAOYSA-N
XLogP1.79
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione (CID 168679715) is 3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2CC(=O)c1ccc(O)cc1.
What is the InChIKey of 3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione?
The InChIKey is SPHUWCRZHWIWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-2-26-18-17(19(30)24-20(26)31)27(11-15(29)12-3-5-14(28)6-4-12)16(23-18)9-13-10-25-7-8-32-21(25)22-13/h3-8,10,28H,2,9,11H2,1H3,(H,24,30,31).
What are the key properties of 3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione?
3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione has a molecular weight of 450.48 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[2-(4-hydroxyphenyl)-2-oxoethyl]-8-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 168679715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).