2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide

C22H20N4O3S2 — CID 53128874

IUPAC2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide
SMILESCCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1ccccc1
InChIInChI=1S/C22H20N4O3S2/c1-3-30-21-24-19-18(31-21)20(28)26(16-11-9-14(2)10-12-16)22(29)25(19)13-17(27)23-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,23,27)
InChIKeyATEZPTWVYXYPIE-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.67
Rot. Bonds6

About 2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide

2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide (PubChem CID 53128874) has the molecular formula C22H20N4O3S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide
PubChem CID53128874
Molecular FormulaC22H20N4O3S2
Molecular Weight452.56 g/mol
Exact Mass452.10
IUPAC Name2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide
SMILESCCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1ccccc1
InChIInChI=1S/C22H20N4O3S2/c1-3-30-21-24-19-18(31-21)20(28)26(16-11-9-14(2)10-12-16)22(29)25(19)13-17(27)23-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,23,27)
InChIKeyATEZPTWVYXYPIE-UHFFFAOYSA-N
XLogP3.67
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128806
N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128852
N-(4-chloro-2-fluorophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128809
methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
CID 53128615
N-(2-methoxyphenyl)-2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53128635
2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53128553
N-(3-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53128633
2-[6-(4-ethylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 53128686
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429419
2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
CID 95915999
2-(6-ethyl-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-phenylacetamide
CID 46390951
N-(2,4-dimethylphenyl)-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53128722

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide (CID 53128874) is 2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide is CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide?
The InChIKey is ATEZPTWVYXYPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S2/c1-3-30-21-24-19-18(31-21)20(28)26(16-11-9-14(2)10-12-16)22(29)25(19)13-17(27)23-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,23,27).
What are the key properties of 2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide?
2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide has a molecular weight of 452.56 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 53128874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).