6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole

C13H13N5O3S — CID 86802771

IUPAC6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ncc([N+](=O)[O-])n3C)[nH]c2c1
InChIInChI=1S/C13H13N5O3S/c1-17-11(14-6-12(17)18(19)20)7-22-13-15-9-4-3-8(21-2)5-10(9)16-13/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyDAHKNGMTLSTPII-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.51
Rot. Bonds5

About 6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole

6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole (PubChem CID 86802771) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
PubChem CID86802771
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
SMILESCOc1ccc2nc(SCc3ncc([N+](=O)[O-])n3C)[nH]c2c1
InChIInChI=1S/C13H13N5O3S/c1-17-11(14-6-12(17)18(19)20)7-22-13-15-9-4-3-8(21-2)5-10(9)16-13/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyDAHKNGMTLSTPII-UHFFFAOYSA-N
XLogP2.51
TPSA98.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
6-methoxy-2-nitro-1H-benzimidazole
CID 24860
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
2-(furan-2-yl)-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 7152403
6-methoxy-2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752045
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
2-[dideuterio-[3,5-dimethyl-4-(trideuteriomethoxy)-2-pyridinyl]methyl]sulfanyl-6-methoxy-1H-benzimidazole;2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 158503352
5-chloro-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-N,N-dimethylpyridin-4-amine
CID 19791166
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydroisoquinoline
CID 19979567
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 104514315

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole (CID 86802771) is 6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole is COc1ccc2nc(SCc3ncc([N+](=O)[O-])n3C)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is DAHKNGMTLSTPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c1-17-11(14-6-12(17)18(19)20)7-22-13-15-9-4-3-8(21-2)5-10(9)16-13/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole?
6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 319.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 86802771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).