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

C21H16ClFN4O2S — CID 141454227

IUPAC2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(Cc1csc2nc(=O)c(Cc3ccccc3Cl)nn12)NCc1ccc(F)cc1
InChIInChI=1S/C21H16ClFN4O2S/c22-17-4-2-1-3-14(17)9-18-20(29)25-21-27(26-18)16(12-30-21)10-19(28)24-11-13-5-7-15(23)8-6-13/h1-8,12H,9-11H2,(H,24,28)
InChIKeyPLSJRLGEMBKEBH-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.39
Rot. Bonds6

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

2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 141454227) has the molecular formula C21H16ClFN4O2S and a molecular weight of 442.90 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-fluorophenyl)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-fluorophenyl)methyl]acetamide
PubChem CID141454227
Molecular FormulaC21H16ClFN4O2S
Molecular Weight442.90 g/mol
Exact Mass442.07
IUPAC Name2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(Cc1csc2nc(=O)c(Cc3ccccc3Cl)nn12)NCc1ccc(F)cc1
InChIInChI=1S/C21H16ClFN4O2S/c22-17-4-2-1-3-14(17)9-18-20(29)25-21-27(26-18)16(12-30-21)10-19(28)24-11-13-5-7-15(23)8-6-13/h1-8,12H,9-11H2,(H,24,28)
InChIKeyPLSJRLGEMBKEBH-UHFFFAOYSA-N
XLogP3.39
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(2-chlorobenzyl)-2-(2-((4-fluorobenzyl)thio)-6-oxo-1,6-dihydropyrimidin-4-yl)acetamide
CID 135885961
3-[(Benzylcarbamoyl)methyl]-5-(4-chlorophenyl)-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxamide
CID 46000029
5-(4-Chlorophenyl)-N,N,7-trimethyl-3-{[(1-phenylethyl)carbamoyl]methyl}-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-carboxamide
CID 46000032
2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 141454199
N-[(2-chlorophenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
CID 141454225
N-[(2,4-dichlorophenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
CID 141454257
N-[(4-methylphenyl)methyl]-2-[7-oxo-6-[[4-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]acetamide
CID 141454262
6-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141534025
N-[(6S,7R)-2-(2-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide
CID 10319773
N-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248514
5-(3-chlorophenyl)-N,N-diethyl-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42829251
5-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N,N,7-trimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42830184

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-fluorophenyl)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-fluorophenyl)methyl]acetamide (CID 141454227) is 2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methyl]acetamide is O=C(Cc1csc2nc(=O)c(Cc3ccccc3Cl)nn12)NCc1ccc(F)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-fluorophenyl)methyl]acetamide?
The InChIKey is PLSJRLGEMBKEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2S/c22-17-4-2-1-3-14(17)9-18-20(29)25-21-27(26-18)16(12-30-21)10-19(28)24-11-13-5-7-15(23)8-6-13/h1-8,12H,9-11H2,(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-fluorophenyl)methyl]acetamide?
2-[6-[(2-chlorophenyl)methyl]-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 442.90 g/mol, XLogP of 3.39, 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-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 141454227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).