2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid

C9H13N3O4S — CID 103554742

IUPAC2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid
SMILESCc1nc([N+](=O)[O-])c(SC(C)(C)C(=O)O)n1C
InChIInChI=1S/C9H13N3O4S/c1-5-10-6(12(15)16)7(11(5)4)17-9(2,3)8(13)14/h1-4H3,(H,13,14)
InChIKeyJIWSBYMJYNZJTP-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.59
Rot. Bonds4

About 2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid

2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 103554742) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid
PubChem CID103554742
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid
SMILESCc1nc([N+](=O)[O-])c(SC(C)(C)C(=O)O)n1C
InChIInChI=1S/C9H13N3O4S/c1-5-10-6(12(15)16)7(11(5)4)17-9(2,3)8(13)14/h1-4H3,(H,13,14)
InChIKeyJIWSBYMJYNZJTP-UHFFFAOYSA-N
XLogP1.59
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.59
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'}

Analyze 2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanylpyridine-3-carboxylic acid
CID 103554730
2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 81229237
2-[2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 103554728
2-methyl-2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoic acid
CID 81229837
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 81230449
5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid
CID 103554746
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-3-methylbutan-2-ol
CID 103554912
1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid
CID 103554633
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
CID 7200415
1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid
CID 103554602
3-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-methylpropanoic acid
CID 103554595
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 103696551

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid (CID 103554742) is 2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid is Cc1nc([N+](=O)[O-])c(SC(C)(C)C(=O)O)n1C.
What is the InChIKey of 2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is JIWSBYMJYNZJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-5-10-6(12(15)16)7(11(5)4)17-9(2,3)8(13)14/h1-4H3,(H,13,14).
What are the key properties of 2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid?
2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 259.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 103554742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).