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

C21H18N4O3S3 — CID 53128553

IUPAC2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sc(SC)nc32)c1
InChIInChI=1S/C21H18N4O3S3/c1-29-15-10-6-7-13(11-15)22-16(26)12-24-18-17(31-20(23-18)30-2)19(27)25(21(24)28)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H,22,26)
InChIKeyUXNUGRCDAMDYEX-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.69
Rot. Bonds6

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

2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53128553) has the molecular formula C21H18N4O3S3 and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53128553
Molecular FormulaC21H18N4O3S3
Molecular Weight470.60 g/mol
Exact Mass470.05
IUPAC Name2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sc(SC)nc32)c1
InChIInChI=1S/C21H18N4O3S3/c1-29-15-10-6-7-13(11-15)22-16(26)12-24-18-17(31-20(23-18)30-2)19(27)25(21(24)28)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H,22,26)
InChIKeyUXNUGRCDAMDYEX-UHFFFAOYSA-N
XLogP3.69
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide
CID 53128874
2-(5,7-dimethyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidin-3-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 17250538
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-(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-[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
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-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128852
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-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53062713
N-benzyl-2-[6-(2-methoxyphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53128740

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide (CID 53128553) is 2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3sc(SC)nc32)c1.
What is the InChIKey of 2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is UXNUGRCDAMDYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S3/c1-29-15-10-6-7-13(11-15)22-16(26)12-24-18-17(31-20(23-18)30-2)19(27)25(21(24)28)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H,22,26).
What are the key properties of 2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide?
2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 470.60 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53128553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).