2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole

C15H11N4O3S+ — CID 4119109

IUPAC2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2[nH+]c(CSc3nc4ccccc4o3)[nH]c2c1
InChIInChI=1S/C15H10N4O3S/c20-19(21)9-5-6-10-12(7-9)17-14(16-10)8-23-15-18-11-3-1-2-4-13(11)22-15/h1-7H,8H2,(H,16,17)/p+1
InChIKeyAKYRFPVYJQICLN-UHFFFAOYSA-O
MW327.35 g/mol
LogP3.32
Rot. Bonds4

About 2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole

2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 4119109) has the molecular formula C15H11N4O3S+ and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole
PubChem CID4119109
Molecular FormulaC15H11N4O3S+
Molecular Weight327.35 g/mol
Exact Mass327.05
IUPAC Name2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2[nH+]c(CSc3nc4ccccc4o3)[nH]c2c1
InChIInChI=1S/C15H10N4O3S/c20-19(21)9-5-6-10-12(7-9)17-14(16-10)8-23-15-18-11-3-1-2-4-13(11)22-15/h1-7H,8H2,(H,16,17)/p+1
InChIKeyAKYRFPVYJQICLN-UHFFFAOYSA-O
XLogP3.32
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.32
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'}

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Related Compounds

2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643696
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 3451445
2-ethylsulfanyl-6-nitro-1,3-benzoxazole
CID 122707413
2-methyl-6-nitro-1H-benzimidazol-3-ium
CID 5142307
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54302392
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[5-(4-nitrophenyl)furan-2-yl]ethanone
CID 2979869
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4525881
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135659003
5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole
CID 71636136
2-[(3-nitrophenyl)methylsulfanyl]naphtho[2,3-f][1,3]benzoxazole-5,10-dione
CID 118715330
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4073218

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole (CID 4119109) is 2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole is O=[N+]([O-])c1ccc2[nH+]c(CSc3nc4ccccc4o3)[nH]c2c1.
What is the InChIKey of 2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is AKYRFPVYJQICLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H10N4O3S/c20-19(21)9-5-6-10-12(7-9)17-14(16-10)8-23-15-18-11-3-1-2-4-13(11)22-15/h1-7H,8H2,(H,16,17)/p+1.
What are the key properties of 2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole?
2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 327.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-1H-benzimidazol-3-ium-2-yl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 4119109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).