7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione

C20H19ClN6O2S — CID 155802766

IUPAC7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2C1N=C(Cc1cn3cc(Cl)sc3n1)N2Cc1ccccc1
InChIInChI=1S/C20H19ClN6O2S/c1-2-26-17-16(18(28)24-19(26)29)27(9-12-6-4-3-5-7-12)15(23-17)8-13-10-25-11-14(21)30-20(25)22-13/h3-7,10-11,16-17H,2,8-9H2,1H3,(H,24,28,29)
InChIKeyUXCAJYXXJFXNJJ-UHFFFAOYSA-N
MW442.93 g/mol
LogP2.77
Rot. Bonds5

About 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione

7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione (PubChem CID 155802766) has the molecular formula C20H19ClN6O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione
PubChem CID155802766
Molecular FormulaC20H19ClN6O2S
Molecular Weight442.93 g/mol
Exact Mass442.10
IUPAC Name7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione
SMILESCCN1C(=O)NC(=O)C2C1N=C(Cc1cn3cc(Cl)sc3n1)N2Cc1ccccc1
InChIInChI=1S/C20H19ClN6O2S/c1-2-26-17-16(18(28)24-19(26)29)27(9-12-6-4-3-5-7-12)15(23-17)8-13-10-25-11-14(21)30-20(25)22-13/h3-7,10-11,16-17H,2,8-9H2,1H3,(H,24,28,29)
InChIKeyUXCAJYXXJFXNJJ-UHFFFAOYSA-N
XLogP2.77
TPSA82.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione (CID 155802766) is 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione is CCN1C(=O)NC(=O)C2C1N=C(Cc1cn3cc(Cl)sc3n1)N2Cc1ccccc1.
What is the InChIKey of 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is UXCAJYXXJFXNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c1-2-26-17-16(18(28)24-19(26)29)27(9-12-6-4-3-5-7-12)15(23-17)8-13-10-25-11-14(21)30-20(25)22-13/h3-7,10-11,16-17H,2,8-9H2,1H3,(H,24,28,29).
What are the key properties of 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione?
7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 442.93 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 155802766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).