6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole

C15H13N3O3S — CID 2650606

IUPAC6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3cccc([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/C15H13N3O3S/c1-21-12-5-6-13-14(8-12)17-15(16-13)22-9-10-3-2-4-11(7-10)18(19)20/h2-8H,9H2,1H3,(H,16,17)
InChIKeyHRCZTXUUTOIEJX-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.77
Rot. Bonds5

About 6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole

6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 2650606) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
PubChem CID2650606
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3cccc([N+](=O)[O-])c3)[nH]c2c1
InChIInChI=1S/C15H13N3O3S/c1-21-12-5-6-13-14(8-12)17-15(16-13)22-9-10-3-2-4-11(7-10)18(19)20/h2-8H,9H2,1H3,(H,16,17)
InChIKeyHRCZTXUUTOIEJX-UHFFFAOYSA-N
XLogP3.77
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
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 6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-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

6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349
6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
CID 86802771
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4527616
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
2-(naphthalen-1-ylmethylsulfanyl)-6-nitro-1H-benzimidazole
CID 126394786
6-methoxy-2-nitro-1H-benzimidazole
CID 24860
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48837560
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole (CID 2650606) is 6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole is COc1ccc2nc(SCc3cccc([N+](=O)[O-])c3)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is HRCZTXUUTOIEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-21-12-5-6-13-14(8-12)17-15(16-13)22-9-10-3-2-4-11(7-10)18(19)20/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole?
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 315.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 2650606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).