S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

C17H22BN3O3S — CID 170804867

IUPACS-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1cnc2cccnn12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BN3O3S/c1-12(22)25-11-13(18-23-16(2,3)17(4,5)24-18)9-14-10-19-15-7-6-8-20-21(14)15/h6-10H,11H2,1-5H3
InChIKeyZRLKSKDXYBYWSI-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.02
Rot. Bonds4

About S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170804867) has the molecular formula C17H22BN3O3S and a molecular weight of 359.26 g/mol. Its IUPAC name is S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
PubChem CID170804867
Molecular FormulaC17H22BN3O3S
Molecular Weight359.26 g/mol
Exact Mass359.15
IUPAC NameS-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1cnc2cccnn12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H22BN3O3S/c1-12(22)25-11-13(18-23-16(2,3)17(4,5)24-18)9-14-10-19-15-7-6-8-20-21(14)15/h6-10H,11H2,1-5H3
InChIKeyZRLKSKDXYBYWSI-UHFFFAOYSA-N
XLogP3.02
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806496
S-[3-(2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804178
S-[3-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805596
S-[3-(4-formyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804487
S-[3-(2-amino-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804161
S-[3-(3-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804184
S-[3-(4-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804175
S-[3-(2-bromo-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805606
S-[3-(4-hydroxy-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804314
S-[3-(2-chloro-4-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804417
S-[3-[4-(hydroxymethyl)-2-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804477
S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804215

Frequently Asked Questions

What is the IUPAC name of S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170804867) is S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC(=Cc1cnc2cccnn12)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is ZRLKSKDXYBYWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN3O3S/c1-12(22)25-11-13(18-23-16(2,3)17(4,5)24-18)9-14-10-19-15-7-6-8-20-21(14)15/h6-10H,11H2,1-5H3.
What are the key properties of S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 359.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170804867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).