3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid

C14H10Cl2N3O4S+ — CID 137204161

IUPAC3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid
SMILESO=C(O)c1cccn2c(C(=O)CCl)c(O)[n+](Cc3cnc(Cl)s3)c12
InChIInChI=1S/C14H9Cl2N3O4S/c15-4-9(20)10-12(21)19(6-7-5-17-14(16)24-7)11-8(13(22)23)2-1-3-18(10)11/h1-3,5H,4,6H2,(H-,20,21,22,23)/p+1
InChIKeyGMUNQGOXKCGFBP-UHFFFAOYSA-O
MW387.22 g/mol
LogP2.21
Rot. Bonds5

About 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid

3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid (PubChem CID 137204161) has the molecular formula C14H10Cl2N3O4S+ and a molecular weight of 387.22 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid
PubChem CID137204161
Molecular FormulaC14H10Cl2N3O4S+
Molecular Weight387.22 g/mol
Exact Mass385.98
IUPAC Name3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid
SMILESO=C(O)c1cccn2c(C(=O)CCl)c(O)[n+](Cc3cnc(Cl)s3)c12
InChIInChI=1S/C14H9Cl2N3O4S/c15-4-9(20)10-12(21)19(6-7-5-17-14(16)24-7)11-8(13(22)23)2-1-3-18(10)11/h1-3,5H,4,6H2,(H-,20,21,22,23)/p+1
InChIKeyGMUNQGOXKCGFBP-UHFFFAOYSA-O
XLogP2.21
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid?
The IUPAC name of 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid (CID 137204161) is 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid.
What is the SMILES notation for 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid?
The canonical SMILES for 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid is O=C(O)c1cccn2c(C(=O)CCl)c(O)[n+](Cc3cnc(Cl)s3)c12.
What is the InChIKey of 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid?
The InChIKey is GMUNQGOXKCGFBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H9Cl2N3O4S/c15-4-9(20)10-12(21)19(6-7-5-17-14(16)24-7)11-8(13(22)23)2-1-3-18(10)11/h1-3,5H,4,6H2,(H-,20,21,22,23)/p+1.
What are the key properties of 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid?
3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid has a molecular weight of 387.22 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxyimidazo[1,2-a]pyridin-1-ium-8-carboxylic acid is sourced from PubChem (CID 137204161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).