ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate

C16H21N3O4S — CID 163219415

IUPACethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate
SMILESC=C(OCC)c1nc2c(C(C)C)nn(CC(=O)OCC)c(=O)c2s1
InChIInChI=1S/C16H21N3O4S/c1-6-22-10(5)15-17-13-12(9(3)4)18-19(8-11(20)23-7-2)16(21)14(13)24-15/h9H,5-8H2,1-4H3
InChIKeySOHOKYCIFHQIEE-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.55
Rot. Bonds7

About ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate

ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate (PubChem CID 163219415) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate
PubChem CID163219415
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate
SMILESC=C(OCC)c1nc2c(C(C)C)nn(CC(=O)OCC)c(=O)c2s1
InChIInChI=1S/C16H21N3O4S/c1-6-22-10(5)15-17-13-12(9(3)4)18-19(8-11(20)23-7-2)16(21)14(13)24-15/h9H,5-8H2,1-4H3
InChIKeySOHOKYCIFHQIEE-UHFFFAOYSA-N
XLogP2.55
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate with MolForge

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Related Compounds

ethyl 2-(9-oxo-12-propan-2-yl-7-thia-10,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),11-trien-10-yl)acetate
CID 176891733
ethyl 2-[2-(1,1-difluoroethyl)-5-oxo-8-propan-2-ylpyrido[2,3-d]pyridazin-6-yl]acetate
CID 166454588
ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane
CID 168979978
ethyl 2-(6-cyclopropyl-1-oxo-4-propan-2-ylphthalazin-2-yl)acetate
CID 162363975
ethyl 2-[2-methyl-6-oxo-4,5-di(propan-2-yl)pyrimidin-1-yl]acetate
CID 70301496
ethyl 2-(4-fluoro-9-oxo-12-propan-2-yl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetate
CID 146342881
ethyl 2-(2-acetyl-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl)acetate
CID 159692549
ethyl 2-(4-amino-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)acetate
CID 13435509
ethyl 2-[5-(4-methoxyphenyl)-3-methyl-6-oxopyridazin-1-yl]acetate
CID 71698444
ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162364127
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
ethyl 2-(4-acetyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)acetate
CID 156890074

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate?
The IUPAC name of ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate (CID 163219415) is ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate is C=C(OCC)c1nc2c(C(C)C)nn(CC(=O)OCC)c(=O)c2s1.
What is the InChIKey of ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate?
The InChIKey is SOHOKYCIFHQIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-6-22-10(5)15-17-13-12(9(3)4)18-19(8-11(20)23-7-2)16(21)14(13)24-15/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate?
ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate has a molecular weight of 351.43 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-ethoxyethenyl)-7-oxo-4-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-6-yl]acetate is sourced from PubChem (CID 163219415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).