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

C21H17BrN4O3S2 — CID 53128852

IUPACN-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
SMILESCCSc1nc2c(s1)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1ccccc1Br
InChIInChI=1S/C21H17BrN4O3S2/c1-2-30-20-24-18-17(31-20)19(28)26(13-8-4-3-5-9-13)21(29)25(18)12-16(27)23-15-11-7-6-10-14(15)22/h3-11H,2,12H2,1H3,(H,23,27)
InChIKeyFEXQMPUARBKTCW-UHFFFAOYSA-N
MW517.43 g/mol
LogP4.12
Rot. Bonds6

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

N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide (PubChem CID 53128852) has the molecular formula C21H17BrN4O3S2 and a molecular weight of 517.43 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
PubChem CID53128852
Molecular FormulaC21H17BrN4O3S2
Molecular Weight517.43 g/mol
Exact Mass515.99
IUPAC NameN-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
SMILESCCSc1nc2c(s1)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1ccccc1Br
InChIInChI=1S/C21H17BrN4O3S2/c1-2-30-20-24-18-17(31-20)19(28)26(13-8-4-3-5-9-13)21(29)25(18)12-16(27)23-15-11-7-6-10-14(15)22/h3-11H,2,12H2,1H3,(H,23,27)
InChIKeyFEXQMPUARBKTCW-UHFFFAOYSA-N
XLogP4.12
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128806
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
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
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-(2-bromophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7737898
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-(2,3-dimethylphenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923955
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-(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-(2,4-dioxo-3-phenylquinazolin-1-yl)-N-(2-methylphenyl)acetamide
CID 17147914

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide?
The IUPAC name of N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide (CID 53128852) is N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide is CCSc1nc2c(s1)c(=O)n(-c1ccccc1)c(=O)n2CC(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide?
The InChIKey is FEXQMPUARBKTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3S2/c1-2-30-20-24-18-17(31-20)19(28)26(13-8-4-3-5-9-13)21(29)25(18)12-16(27)23-15-11-7-6-10-14(15)22/h3-11H,2,12H2,1H3,(H,23,27).
What are the key properties of N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide?
N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide has a molecular weight of 517.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide is sourced from PubChem (CID 53128852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).