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

C21H16Cl2N4O2S — CID 141454203

IUPAC2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide
SMILESO=C(Cc1csc2nc(=O)c(Cc3ccccc3)nn12)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N4O2S/c22-15-7-6-14(17(23)9-15)11-24-19(28)10-16-12-30-21-25-20(29)18(26-27(16)21)8-13-4-2-1-3-5-13/h1-7,9,12H,8,10-11H2,(H,24,28)
InChIKeySRJDBOUEKYABIZ-UHFFFAOYSA-N
MW459.36 g/mol
LogP3.91
Rot. Bonds6

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

2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide (PubChem CID 141454203) has the molecular formula C21H16Cl2N4O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide
PubChem CID141454203
Molecular FormulaC21H16Cl2N4O2S
Molecular Weight459.36 g/mol
Exact Mass458.04
IUPAC Name2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide
SMILESO=C(Cc1csc2nc(=O)c(Cc3ccccc3)nn12)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N4O2S/c22-15-7-6-14(17(23)9-15)11-24-19(28)10-16-12-30-21-25-20(29)18(26-27(16)21)8-13-4-2-1-3-5-13/h1-7,9,12H,8,10-11H2,(H,24,28)
InChIKeySRJDBOUEKYABIZ-UHFFFAOYSA-N
XLogP3.91
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide (CID 141454203) is 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide is O=C(Cc1csc2nc(=O)c(Cc3ccccc3)nn12)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide?
The InChIKey is SRJDBOUEKYABIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S/c22-15-7-6-14(17(23)9-15)11-24-19(28)10-16-12-30-21-25-20(29)18(26-27(16)21)8-13-4-2-1-3-5-13/h1-7,9,12H,8,10-11H2,(H,24,28).
What are the key properties of 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide?
2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide has a molecular weight of 459.36 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 141454203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).