2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid

C6H7N3O4S — CID 535606

IUPAC2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H7N3O4S/c1-3-7-5(9(12)13)6(8-3)14-2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)
InChIKeyODNCFZQUNCXZEA-UHFFFAOYSA-N
MW217.21 g/mol
LogP0.80
Rot. Bonds4

About 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid

2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid (PubChem CID 535606) has the molecular formula C6H7N3O4S and a molecular weight of 217.21 g/mol. Its IUPAC name is 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid
PubChem CID535606
Molecular FormulaC6H7N3O4S
Molecular Weight217.21 g/mol
Exact Mass217.02
IUPAC Name2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H7N3O4S/c1-3-7-5(9(12)13)6(8-3)14-2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11)
InChIKeyODNCFZQUNCXZEA-UHFFFAOYSA-N
XLogP0.80
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic 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

CID 535975
CID 535975
CID 3782880
CID 3782880
CID 3100200
CID 3100200
CID 535703
CID 535703
CID 3066575
CID 3066575
CID 2951410
CID 2951410
CID 135463963
CID 135463963
CID 14631979
CID 14631979
CID 313091
CID 313091
CID 13282250
CID 13282250
CID 135594385
CID 135594385
CID 7013322
CID 7013322

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid (CID 535606) is 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid is Cc1nc(SCC(=O)O)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid?
The InChIKey is ODNCFZQUNCXZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4S/c1-3-7-5(9(12)13)6(8-3)14-2-4(10)11/h2H2,1H3,(H,7,8)(H,10,11).
What are the key properties of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid?
2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid has a molecular weight of 217.21 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 535606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).