2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid

C10H9N2O2S+ — CID 154673712

IUPAC2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1ccc(-c2nccs2)cc1
InChIInChI=1S/C10H8N2O2S/c13-9(14)7-12-4-1-8(2-5-12)10-11-3-6-15-10/h1-6H,7H2/p+1
InChIKeyRELOZQCWFQTAHK-UHFFFAOYSA-O
MW221.26 g/mol
LogP1.18
Rot. Bonds3

About 2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid

2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid (PubChem CID 154673712) has the molecular formula C10H9N2O2S+ and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid
PubChem CID154673712
Molecular FormulaC10H9N2O2S+
Molecular Weight221.26 g/mol
Exact Mass221.04
IUPAC Name2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1ccc(-c2nccs2)cc1
InChIInChI=1S/C10H8N2O2S/c13-9(14)7-12-4-1-8(2-5-12)10-11-3-6-15-10/h1-6H,7H2/p+1
InChIKeyRELOZQCWFQTAHK-UHFFFAOYSA-O
XLogP1.18
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole
CID 901538
3-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 139555007
bis[4-(1,3-thiazol-2-yl)phenyl]methanone
CID 146425122
2-[4-(1H-pyrazol-5-yl)pyridin-1-ium-1-yl]acetic acid
CID 154673690
2-[[2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetyl]amino]acetic acid
CID 164732701
2-[4-(1,3-thiazol-2-yl)phenyl]butanoic acid
CID 174694618
8-(hydroxyamino)-8-oxooctanoic acid;2-phenyl-1,3-thiazole
CID 87483734
azane;4-(1,3-thiazol-2-yl)phenol
CID 175575077
2-[4-(2H-tetrazol-5-yl)pyridin-1-ium-1-yl]acetic acid
CID 101495307
methyl 2-[4-(1,3-thiazol-2-yl)pyridazin-1-ium-1-yl]acetate
CID 156626139
4-amino-5-oxo-5-[4-(1,3-thiazol-2-yl)anilino]pentanoic acid
CID 64888719
N-[5-(1,3-thiazol-2-yl)-2-pyridinyl]propanamide
CID 123161282

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid (CID 154673712) is 2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid is O=C(O)C[n+]1ccc(-c2nccs2)cc1.
What is the InChIKey of 2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid?
The InChIKey is RELOZQCWFQTAHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H8N2O2S/c13-9(14)7-12-4-1-8(2-5-12)10-11-3-6-15-10/h1-6H,7H2/p+1.
What are the key properties of 2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid?
2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid has a molecular weight of 221.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-thiazol-2-yl)pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 154673712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).