N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide

C22H20N4O4S2 — CID 53128740

IUPACN-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
SMILESCOc1ccccc1-n1c(=O)c2sc(SC)nc2n(CC(=O)NCc2ccccc2)c1=O
InChIInChI=1S/C22H20N4O4S2/c1-30-16-11-7-6-10-15(16)26-20(28)18-19(24-21(31-2)32-18)25(22(26)29)13-17(27)23-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,23,27)
InChIKeyKYDMEQDEOPAJPQ-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.66
Rot. Bonds7

About N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide

N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide (PubChem CID 53128740) has the molecular formula C22H20N4O4S2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
PubChem CID53128740
Molecular FormulaC22H20N4O4S2
Molecular Weight468.56 g/mol
Exact Mass468.09
IUPAC NameN-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
SMILESCOc1ccccc1-n1c(=O)c2sc(SC)nc2n(CC(=O)NCc2ccccc2)c1=O
InChIInChI=1S/C22H20N4O4S2/c1-30-16-11-7-6-10-15(16)26-20(28)18-19(24-21(31-2)32-18)25(22(26)29)13-17(27)23-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,23,27)
InChIKeyKYDMEQDEOPAJPQ-UHFFFAOYSA-N
XLogP2.66
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-[6-(4-ethylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 53128686
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
2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53128553
2-[6-(2,3-dimethylphenyl)-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95920560
6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
CID 106523205
N-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35657298
N-benzyl-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155269
N-[(4-chlorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4826900
N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128852
N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128806

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide (CID 53128740) is N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide is COc1ccccc1-n1c(=O)c2sc(SC)nc2n(CC(=O)NCc2ccccc2)c1=O.
What is the InChIKey of N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide?
The InChIKey is KYDMEQDEOPAJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S2/c1-30-16-11-7-6-10-15(16)26-20(28)18-19(24-21(31-2)32-18)25(22(26)29)13-17(27)23-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,23,27).
What are the key properties of N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide?
N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide has a molecular weight of 468.56 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 53128740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).