methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate

C10H10N3O2S+ — CID 156626139

IUPACmethyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate
SMILESCOC(=O)C[n+]1ccc(-c2nccs2)cn1
InChIInChI=1S/C10H10N3O2S/c1-15-9(14)7-13-4-2-8(6-12-13)10-11-3-5-16-10/h2-6H,7H2,1H3/q+1
InChIKeyJBTRDCSJRADRFE-UHFFFAOYSA-N
MW236.28 g/mol
LogP0.67
Rot. Bonds3

About methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate

methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate (PubChem CID 156626139) has the molecular formula C10H10N3O2S+ and a molecular weight of 236.28 g/mol. Its IUPAC name is methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate
PubChem CID156626139
Molecular FormulaC10H10N3O2S+
Molecular Weight236.28 g/mol
Exact Mass236.05
IUPAC Namemethyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate
SMILESCOC(=O)C[n+]1ccc(-c2nccs2)cn1
InChIInChI=1S/C10H10N3O2S/c1-15-9(14)7-13-4-2-8(6-12-13)10-11-3-5-16-10/h2-6H,7H2,1H3/q+1
InChIKeyJBTRDCSJRADRFE-UHFFFAOYSA-N
XLogP0.67
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid
CID 164732701
3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139555007
methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate
CID 156626120
N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]propanamide
CID 123161282
2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 164745559
2,2-dimethyl-4-oxo-6-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]hexanoic acid;2,2,2-trifluoroacetate
CID 164961157
2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid
CID 154673712
3-methoxy-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
CID 51108495
2-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole
CID 901538
2-(4-methoxyphenyl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 8795536
bis[4-(1,3-thiazol-2-yl)phenyl]methanone
CID 146425122
methyl 1-methyl-4-(1,3-thiazol-2-yl)pyrazole-5-carboxylate
CID 90383280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate?
The IUPAC name of methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate (CID 156626139) is methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate is COC(=O)C[n+]1ccc(-c2nccs2)cn1.
What is the InChIKey of methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate?
The InChIKey is JBTRDCSJRADRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N3O2S/c1-15-9(14)7-13-4-2-8(6-12-13)10-11-3-5-16-10/h2-6H,7H2,1H3/q+1.
What are the key properties of methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate?
methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate has a molecular weight of 236.28 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate is sourced from PubChem (CID 156626139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).