2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole

C19H17N5O3S — CID 1117871

IUPAC2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(Sc3c([N+](=O)[O-])nc(C)n3Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C19H17N5O3S/c1-12-20-17(24(25)26)18(23(12)11-13-6-4-3-5-7-13)28-19-21-15-9-8-14(27-2)10-16(15)22-19/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyMTVOJCCQWYUXSY-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.18
Rot. Bonds6

About 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole

2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole (PubChem CID 1117871) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole
PubChem CID1117871
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(Sc3c([N+](=O)[O-])nc(C)n3Cc3ccccc3)[nH]c2c1
InChIInChI=1S/C19H17N5O3S/c1-12-20-17(24(25)26)18(23(12)11-13-6-4-3-5-7-13)28-19-21-15-9-8-14(27-2)10-16(15)22-19/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyMTVOJCCQWYUXSY-UHFFFAOYSA-N
XLogP4.18
TPSA98.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole (CID 1117871) is 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole is COc1ccc2nc(Sc3c([N+](=O)[O-])nc(C)n3Cc3ccccc3)[nH]c2c1.
What is the InChIKey of 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole?
The InChIKey is MTVOJCCQWYUXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-12-20-17(24(25)26)18(23(12)11-13-6-4-3-5-7-13)28-19-21-15-9-8-14(27-2)10-16(15)22-19/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole?
2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole has a molecular weight of 395.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 1117871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).