ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate

C23H19ClN4O4S — CID 16906060

IUPACethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc(-c2ccc(Cl)cc2)c2sc(C)nc2c1=O
InChIInChI=1S/C23H19ClN4O4S/c1-3-32-23(31)16-6-4-5-7-17(16)26-18(29)12-28-22(30)20-21(33-13(2)25-20)19(27-28)14-8-10-15(24)11-9-14/h4-11H,3,12H2,1-2H3,(H,26,29)
InChIKeyYUUYYASBFJBRBK-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.30
Rot. Bonds6

About ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate

ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate (PubChem CID 16906060) has the molecular formula C23H19ClN4O4S and a molecular weight of 482.95 g/mol. Its IUPAC name is ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
PubChem CID16906060
Molecular FormulaC23H19ClN4O4S
Molecular Weight482.95 g/mol
Exact Mass482.08
IUPAC Nameethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc(-c2ccc(Cl)cc2)c2sc(C)nc2c1=O
InChIInChI=1S/C23H19ClN4O4S/c1-3-32-23(31)16-6-4-5-7-17(16)26-18(29)12-28-22(30)20-21(33-13(2)25-20)19(27-28)14-8-10-15(24)11-9-14/h4-11H,3,12H2,1-2H3,(H,26,29)
InChIKeyYUUYYASBFJBRBK-UHFFFAOYSA-N
XLogP4.30
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-ethylphenyl)acetamide
CID 16906046
N-(2-ethoxyphenyl)-2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906243
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 16906050
N-benzyl-2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906069
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16802305
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
ethyl 4-[[2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906256
2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-ethoxyphenyl)acetamide
CID 16906345
ethyl 2-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]acetate
CID 16905875
N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 16905922
ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate
CID 50843749

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate (CID 16906060) is ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1nc(-c2ccc(Cl)cc2)c2sc(C)nc2c1=O.
What is the InChIKey of ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate?
The InChIKey is YUUYYASBFJBRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S/c1-3-32-23(31)16-6-4-5-7-17(16)26-18(29)12-28-22(30)20-21(33-13(2)25-20)19(27-28)14-8-10-15(24)11-9-14/h4-11H,3,12H2,1-2H3,(H,26,29).
What are the key properties of ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate has a molecular weight of 482.95 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16906060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).