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

C18H14N6O4S — CID 2876499

IUPAC2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole
SMILESCc1nc([N+](=O)[O-])c(Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)n1Cc1ccccc1
InChIInChI=1S/C18H14N6O4S/c1-11-19-16(24(27)28)17(22(11)10-12-5-3-2-4-6-12)29-18-20-14-8-7-13(23(25)26)9-15(14)21-18/h2-9H,10H2,1H3,(H,20,21)
InChIKeyXKEXZAZXSQWNSI-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.08
Rot. Bonds6

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

2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole (PubChem CID 2876499) has the molecular formula C18H14N6O4S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole
PubChem CID2876499
Molecular FormulaC18H14N6O4S
Molecular Weight410.42 g/mol
Exact Mass410.08
IUPAC Name2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole
SMILESCc1nc([N+](=O)[O-])c(Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)n1Cc1ccccc1
InChIInChI=1S/C18H14N6O4S/c1-11-19-16(24(27)28)17(22(11)10-12-5-3-2-4-6-12)29-18-20-14-8-7-13(23(25)26)9-15(14)21-18/h2-9H,10H2,1H3,(H,20,21)
InChIKeyXKEXZAZXSQWNSI-UHFFFAOYSA-N
XLogP4.08
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-nitro-1H-benzimidazole?
The IUPAC name of 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole (CID 2876499) is 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole is Cc1nc([N+](=O)[O-])c(Sc2nc3ccc([N+](=O)[O-])cc3[nH]2)n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole?
The InChIKey is XKEXZAZXSQWNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O4S/c1-11-19-16(24(27)28)17(22(11)10-12-5-3-2-4-6-12)29-18-20-14-8-7-13(23(25)26)9-15(14)21-18/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole?
2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole has a molecular weight of 410.42 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanyl-6-nitro-1H-benzimidazole is sourced from PubChem (CID 2876499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).