2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

C22H19ClN4O2S — CID 141454191

IUPAC2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2csc3nc(=O)c(Cc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C22H19ClN4O2S/c1-14-6-8-15(9-7-14)12-24-20(28)11-17-13-30-22-25-21(29)19(26-27(17)22)10-16-4-2-3-5-18(16)23/h2-9,13H,10-12H2,1H3,(H,24,28)
InChIKeyXEOLREOPFOYAEM-UHFFFAOYSA-N
MW438.94 g/mol
LogP3.56
Rot. Bonds6

About 2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 141454191) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID141454191
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Name2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2csc3nc(=O)c(Cc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C22H19ClN4O2S/c1-14-6-8-15(9-7-14)12-24-20(28)11-17-13-30-22-25-21(29)19(26-27(17)22)10-16-4-2-3-5-18(16)23/h2-9,13H,10-12H2,1H3,(H,24,28)
InChIKeyXEOLREOPFOYAEM-UHFFFAOYSA-N
XLogP3.56
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 141454191) is 2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cc2csc3nc(=O)c(Cc4ccccc4Cl)nn23)cc1.
What is the InChIKey of 2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is XEOLREOPFOYAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-14-6-8-15(9-7-14)12-24-20(28)11-17-13-30-22-25-21(29)19(26-27(17)22)10-16-4-2-3-5-18(16)23/h2-9,13H,10-12H2,1H3,(H,24,28).
What are the key properties of 2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 438.94 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 141454191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).