8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione

C22H18ClN9O2S — CID 134211842

IUPAC8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H18ClN9O2S/c1-2-30-19-18(20(33)28-21(30)34)31(8-13-3-5-15(6-4-13)32-12-24-11-25-32)17(27-19)7-14-9-29-10-16(23)35-22(29)26-14/h3-6,9-12H,2,7-8H2,1H3,(H,28,33,34)
InChIKeyVAZSMDMETIFIBH-UHFFFAOYSA-N
MW507.97 g/mol
LogP2.49
Rot. Bonds6

About 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione

8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione (PubChem CID 134211842) has the molecular formula C22H18ClN9O2S and a molecular weight of 507.97 g/mol. Its IUPAC name is 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione
PubChem CID134211842
Molecular FormulaC22H18ClN9O2S
Molecular Weight507.97 g/mol
Exact Mass507.10
IUPAC Name8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H18ClN9O2S/c1-2-30-19-18(20(33)28-21(30)34)31(8-13-3-5-15(6-4-13)32-12-24-11-25-32)17(27-19)7-14-9-29-10-16(23)35-22(29)26-14/h3-6,9-12H,2,7-8H2,1H3,(H,28,33,34)
InChIKeyVAZSMDMETIFIBH-UHFFFAOYSA-N
XLogP2.49
TPSA120.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione (CID 134211842) is 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(-n2cncn2)cc1.
What is the InChIKey of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione?
The InChIKey is VAZSMDMETIFIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN9O2S/c1-2-30-19-18(20(33)28-21(30)34)31(8-13-3-5-15(6-4-13)32-12-24-11-25-32)17(27-19)7-14-9-29-10-16(23)35-22(29)26-14/h3-6,9-12H,2,7-8H2,1H3,(H,28,33,34).
What are the key properties of 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione?
8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione has a molecular weight of 507.97 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloroimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-ethyl-7-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 134211842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).