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

C23H19ClN4O4S — CID 16906061

IUPACethyl 4-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3sc(C)nc3c2=O)cc1
InChIInChI=1S/C23H19ClN4O4S/c1-3-32-23(31)15-6-10-17(11-7-15)26-18(29)12-28-22(30)20-21(33-13(2)25-20)19(27-28)14-4-8-16(24)9-5-14/h4-11H,3,12H2,1-2H3,(H,26,29)
InChIKeyTWSASENWLXPMQC-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.30
Rot. Bonds6

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

ethyl 4-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate (PubChem CID 16906061) has the molecular formula C23H19ClN4O4S and a molecular weight of 482.95 g/mol. Its IUPAC name is ethyl 4-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
PubChem CID16906061
Molecular FormulaC23H19ClN4O4S
Molecular Weight482.95 g/mol
Exact Mass482.08
IUPAC Nameethyl 4-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3sc(C)nc3c2=O)cc1
InChIInChI=1S/C23H19ClN4O4S/c1-3-32-23(31)15-6-10-17(11-7-15)26-18(29)12-28-22(30)20-21(33-13(2)25-20)19(27-28)14-4-8-16(24)9-5-14/h4-11H,3,12H2,1-2H3,(H,26,29)
InChIKeyTWSASENWLXPMQC-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

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

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Related Compounds

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-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-ethylphenyl)acetamide
CID 16906046
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-(3-chloro-4-methylphenyl)-2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906115
N-(4-ethoxyphenyl)-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16905952
N-(4-acetylphenyl)-2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906161
4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide
CID 16905883
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16802305
N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 16905922
N-(4-acetylphenyl)-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906361
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 16906050
5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906320

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[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 4-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate (CID 16906061) is ethyl 4-[[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 4-[[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 4-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3sc(C)nc3c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate?
The InChIKey is TWSASENWLXPMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S/c1-3-32-23(31)15-6-10-17(11-7-15)26-18(29)12-28-22(30)20-21(33-13(2)25-20)19(27-28)14-4-8-16(24)9-5-14/h4-11H,3,12H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[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 4-[[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 16906061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).