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

C21H16ClFN4O3S2 — CID 53128809

IUPACN-(4-chloro-2-fluorophenyl)-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)Nc1ccc(Cl)cc1F
InChIInChI=1S/C21H16ClFN4O3S2/c1-2-31-20-25-18-17(32-20)19(29)27(13-6-4-3-5-7-13)21(30)26(18)11-16(28)24-15-9-8-12(22)10-14(15)23/h3-10H,2,11H2,1H3,(H,24,28)
InChIKeyBYBBVYZSDHVVMY-UHFFFAOYSA-N
MW490.97 g/mol
LogP4.15
Rot. Bonds6

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

N-(4-chloro-2-fluorophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide (PubChem CID 53128809) has the molecular formula C21H16ClFN4O3S2 and a molecular weight of 490.97 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
PubChem CID53128809
Molecular FormulaC21H16ClFN4O3S2
Molecular Weight490.97 g/mol
Exact Mass490.03
IUPAC NameN-(4-chloro-2-fluorophenyl)-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)Nc1ccc(Cl)cc1F
InChIInChI=1S/C21H16ClFN4O3S2/c1-2-31-20-25-18-17(32-20)19(29)27(13-6-4-3-5-7-13)21(30)26(18)11-16(28)24-15-9-8-12(22)10-14(15)23/h3-10H,2,11H2,1H3,(H,24,28)
InChIKeyBYBBVYZSDHVVMY-UHFFFAOYSA-N
XLogP4.15
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-bromophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128852
N-(2,6-dimethylphenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 53128806
2-[2-ethylsulfanyl-6-(4-methylphenyl)-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]-N-phenylacetamide
CID 53128874
N-(4-chloro-2-fluorophenyl)-2-(2,4-dioxo-3-phenylthieno[3,2-d]pyrimidin-1-yl)acetamide
CID 46923932
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-(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
N-(4-chloro-2-fluorophenyl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3951706
N-(4-bromo-2-fluorophenyl)-2-(5,7-dimethyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 17251346

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide?
The IUPAC name of 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) is N-(4-chloro-2-fluorophenyl)-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-(4-chloro-2-fluorophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-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)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide?
The InChIKey is BYBBVYZSDHVVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O3S2/c1-2-31-20-25-18-17(32-20)19(29)27(13-6-4-3-5-7-13)21(30)26(18)11-16(28)24-15-9-8-12(22)10-14(15)23/h3-10H,2,11H2,1H3,(H,24,28).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide?
N-(4-chloro-2-fluorophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide has a molecular weight of 490.97 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-(2-ethylsulfanyl-5,7-dioxo-6-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide is sourced from PubChem (CID 53128809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).