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

C14H13N3O2S2 — CID 95915999

IUPAC2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCSc1nc2[nH]c(=O)n(-c3ccc(C)cc3)c(=O)c2s1
InChIInChI=1S/C14H13N3O2S2/c1-3-20-14-16-11-10(21-14)12(18)17(13(19)15-11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,15,19)
InChIKeyRRVRTPGFZZYHCB-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.56
Rot. Bonds3

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

2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 95915999) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID95915999
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCSc1nc2[nH]c(=O)n(-c3ccc(C)cc3)c(=O)c2s1
InChIInChI=1S/C14H13N3O2S2/c1-3-20-14-16-11-10(21-14)12(18)17(13(19)15-11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,15,19)
InChIKeyRRVRTPGFZZYHCB-UHFFFAOYSA-N
XLogP2.56
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide
CID 53128874
6-(2-methoxyphenyl)-2-methylsulfanyl-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione
CID 106523205
3-(4-methylphenyl)-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 848491
N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128806
2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 54691545
6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 134575123
N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128852
ethane;3-(4-methylphenyl)-1H-quinazoline-2,4-dione
CID 91492397
3-(4-methylphenyl)-6-methylsulfanyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 10802215
2-ethylsulfanyl-6-methyl-1,3-benzothiazole
CID 119093087
2-[[6-methyl-3-(4-methylphenyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 95916226
2-ethylsulfanyl-6-(1-methylbenzimidazol-5-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 176891765

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione (CID 95915999) is 2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione is CCSc1nc2[nH]c(=O)n(-c3ccc(C)cc3)c(=O)c2s1.
What is the InChIKey of 2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is RRVRTPGFZZYHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-3-20-14-16-11-10(21-14)12(18)17(13(19)15-11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,15,19).
What are the key properties of 2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione?
2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 319.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(4-methylphenyl)-4H-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 95915999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).