N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide

C22H16ClF3N4O2S — CID 16906021

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
SMILESCc1ccc(-c2nn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c3nc(C)sc23)cc1
InChIInChI=1S/C22H16ClF3N4O2S/c1-11-3-5-13(6-4-11)18-20-19(27-12(2)33-20)21(32)30(29-18)10-17(31)28-16-9-14(22(24,25)26)7-8-15(16)23/h3-9H,10H2,1-2H3,(H,28,31)
InChIKeyPORQSGTYSDWYAR-UHFFFAOYSA-N
MW492.91 g/mol
LogP5.45
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide (PubChem CID 16906021) has the molecular formula C22H16ClF3N4O2S and a molecular weight of 492.91 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
PubChem CID16906021
Molecular FormulaC22H16ClF3N4O2S
Molecular Weight492.91 g/mol
Exact Mass492.06
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
SMILESCc1ccc(-c2nn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c3nc(C)sc23)cc1
InChIInChI=1S/C22H16ClF3N4O2S/c1-11-3-5-13(6-4-11)18-20-19(27-12(2)33-20)21(32)30(29-18)10-17(31)28-16-9-14(22(24,25)26)7-8-15(16)23/h3-9H,10H2,1-2H3,(H,28,31)
InChIKeyPORQSGTYSDWYAR-UHFFFAOYSA-N
XLogP5.45
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.91
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethylphenyl)-2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906239
N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 16905922
N-(3-chloro-4-methylphenyl)-2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906115
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 16906050
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-ethylphenyl)acetamide
CID 16906046
N-(4-ethoxyphenyl)-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16905952
ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906060
N-(2-methoxyethyl)-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906004
N-(2-ethoxyphenyl)-2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906243
ethyl 4-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906061
2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 50813030
2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-methylphenyl)acetamide
CID 16906134

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide (CID 16906021) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide is Cc1ccc(-c2nn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)c3nc(C)sc23)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide?
The InChIKey is PORQSGTYSDWYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2S/c1-11-3-5-13(6-4-11)18-20-19(27-12(2)33-20)21(32)30(29-18)10-17(31)28-16-9-14(22(24,25)26)7-8-15(16)23/h3-9H,10H2,1-2H3,(H,28,31).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide has a molecular weight of 492.91 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide is sourced from PubChem (CID 16906021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).