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'}

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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).