2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole

C13H13N5O2S — CID 3317217

IUPAC2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H13N5O2S/c1-9-14-8-12(18(19)20)17(9)6-7-21-13-15-10-4-2-3-5-11(10)16-13/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyACRKZDVRWYRQSH-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.77
Rot. Bonds5

About 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole

2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole (PubChem CID 3317217) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole
PubChem CID3317217
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H13N5O2S/c1-9-14-8-12(18(19)20)17(9)6-7-21-13-15-10-4-2-3-5-11(10)16-13/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyACRKZDVRWYRQSH-UHFFFAOYSA-N
XLogP2.77
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.77
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-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole 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

2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 43302835
4-bromo-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 79533522
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole
CID 19644113
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
CID 5279044
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine
CID 110171506
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-(2-piperidin-1-ylethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 126475917
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole (CID 3317217) is 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole is Cc1ncc([N+](=O)[O-])n1CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole?
The InChIKey is ACRKZDVRWYRQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-9-14-8-12(18(19)20)17(9)6-7-21-13-15-10-4-2-3-5-11(10)16-13/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole?
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole has a molecular weight of 303.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 3317217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).