2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid

C11H11N3O4S — CID 43352455

IUPAC2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1nc2ccccn2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11N3O4S/c1-7(11(15)16)19-6-8-10(14(17)18)13-5-3-2-4-9(13)12-8/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyJUAWYRBMARMICI-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.95
Rot. Bonds5

About 2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid

2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid (PubChem CID 43352455) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid
PubChem CID43352455
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid
SMILESCC(SCc1nc2ccccn2c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11N3O4S/c1-7(11(15)16)19-6-8-10(14(17)18)13-5-3-2-4-9(13)12-8/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyJUAWYRBMARMICI-UHFFFAOYSA-N
XLogP1.95
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylamino]propanoic acid
CID 43466370
1-[methyl-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methyl]amino]propan-2-ol
CID 62334856
diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate
CID 71388940
1-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43442018
3-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methoxy]aniline
CID 61036118
N-(2-methyl-1-phenylpropyl)-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 18095899
1-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-amine
CID 79542495
2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]propanoic acid
CID 43245331
[1-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 62013767
N,N-diethyl-2-[methyl-(3-nitroimidazo[1,2-a]pyridin-2-yl)amino]acetamide
CID 18095657
2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 18142997
N-[(1R)-2-methylsulfonyl-1-phenylethyl]-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 97064461

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid (CID 43352455) is 2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid is CC(SCc1nc2ccccn2c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is JUAWYRBMARMICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-7(11(15)16)19-6-8-10(14(17)18)13-5-3-2-4-9(13)12-8/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid?
2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 281.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43352455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).