methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate

C23H20N4O5S2 — CID 53128615

IUPACmethyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2sc(SC)nc21
InChIInChI=1S/C23H20N4O5S2/c1-13-8-10-14(11-9-13)27-20(29)18-19(25-22(33-3)34-18)26(23(27)31)12-17(28)24-16-7-5-4-6-15(16)21(30)32-2/h4-11H,12H2,1-3H3,(H,24,28)
InChIKeyROLMXYWZDDXKEX-UHFFFAOYSA-N
MW496.57 g/mol
LogP3.06
Rot. Bonds6

About methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate

methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate (PubChem CID 53128615) has the molecular formula C23H20N4O5S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
PubChem CID53128615
Molecular FormulaC23H20N4O5S2
Molecular Weight496.57 g/mol
Exact Mass496.09
IUPAC Namemethyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2sc(SC)nc21
InChIInChI=1S/C23H20N4O5S2/c1-13-8-10-14(11-9-13)27-20(29)18-19(25-22(33-3)34-18)26(23(27)31)12-17(28)24-16-7-5-4-6-15(16)21(30)32-2/h4-11H,12H2,1-3H3,(H,24,28)
InChIKeyROLMXYWZDDXKEX-UHFFFAOYSA-N
XLogP3.06
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2-methoxyphenyl)-2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53128635
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
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
2-[6-(4-ethylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 53128686
2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide
CID 53128874
2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53128553
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
N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128806
methyl 2-[[2-[3-(3,4-dimethylphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 22423520
N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53128740
methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
CID 935456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of 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) is methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2sc(SC)nc21.
What is the InChIKey of methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate?
The InChIKey is ROLMXYWZDDXKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S2/c1-13-8-10-14(11-9-13)27-20(29)18-19(25-22(33-3)34-18)26(23(27)31)12-17(28)24-16-7-5-4-6-15(16)21(30)32-2/h4-11H,12H2,1-3H3,(H,24,28).
What are the key properties of methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate?
methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate has a molecular weight of 496.57 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53128615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).