3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate

C13H9Cl2N3O2S — CID 137204158

IUPAC3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESO=C(CCl)c1c([O-])[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C13H9Cl2N3O2S/c14-5-9(19)11-12(20)18(7-8-6-16-13(15)21-8)10-3-1-2-4-17(10)11/h1-4,6H,5,7H2
InChIKeyINNRIVGEEQURMP-UHFFFAOYSA-N
MW342.21 g/mol
LogP1.88
Rot. Bonds4

About 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate

3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate (PubChem CID 137204158) has the molecular formula C13H9Cl2N3O2S and a molecular weight of 342.21 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate.

Molecular Properties

Compound Name3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate
PubChem CID137204158
Molecular FormulaC13H9Cl2N3O2S
Molecular Weight342.21 g/mol
Exact Mass340.98
IUPAC Name3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate
SMILESO=C(CCl)c1c([O-])[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C13H9Cl2N3O2S/c14-5-9(19)11-12(20)18(7-8-6-16-13(15)21-8)10-3-1-2-4-17(10)11/h1-4,6H,5,7H2
InChIKeyINNRIVGEEQURMP-UHFFFAOYSA-N
XLogP1.88
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate?
The IUPAC name of 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate (CID 137204158) is 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate.
What is the SMILES notation for 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate?
The canonical SMILES for 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate is O=C(CCl)c1c([O-])[n+](Cc2cnc(Cl)s2)c2ccccn12.
What is the InChIKey of 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate?
The InChIKey is INNRIVGEEQURMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O2S/c14-5-9(19)11-12(20)18(7-8-6-16-13(15)21-8)10-3-1-2-4-17(10)11/h1-4,6H,5,7H2.
What are the key properties of 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate?
3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate has a molecular weight of 342.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyridin-1-ium-2-olate is sourced from PubChem (CID 137204158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).