6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

C13H11N3O3S2 — CID 106523205

IUPAC6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccccc1-n1c(=O)[nH]c2nc(SC)sc2c1=O
InChIInChI=1S/C13H11N3O3S2/c1-19-8-6-4-3-5-7(8)16-11(17)9-10(14-12(16)18)15-13(20-2)21-9/h3-6H,1-2H3,(H,14,18)
InChIKeyXMYKIILBDKWZNP-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.87
Rot. Bonds3

About 6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 106523205) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID106523205
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccccc1-n1c(=O)[nH]c2nc(SC)sc2c1=O
InChIInChI=1S/C13H11N3O3S2/c1-19-8-6-4-3-5-7(8)16-11(17)9-10(14-12(16)18)15-13(20-2)21-9/h3-6H,1-2H3,(H,14,18)
InChIKeyXMYKIILBDKWZNP-UHFFFAOYSA-N
XLogP1.87
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53128740
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-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
CID 95915999
4-(2-methoxyphenyl)-1,2,4-triazolidine-3,5-dione
CID 17233930
2-[(2-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333319
7-methoxy-3-(2-methoxyphenyl)-1H-benzimidazol-2-one
CID 19771132
2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333322
6-hydroxy-3-(2-methoxyphenyl)-1H-quinazoline-2,4-dione
CID 117261398
N-(2-methoxyphenyl)-2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53128635
4-fluoro-3-(2-methoxyphenyl)-1H-benzimidazol-2-one
CID 117209214
2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333326
6-(2-methoxyphenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 5191112

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione (CID 106523205) is 6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione is COc1ccccc1-n1c(=O)[nH]c2nc(SC)sc2c1=O.
What is the InChIKey of 6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is XMYKIILBDKWZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c1-19-8-6-4-3-5-7(8)16-11(17)9-10(14-12(16)18)15-13(20-2)21-9/h3-6H,1-2H3,(H,14,18).
What are the key properties of 6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 321.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 106523205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).