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

C15H10N4O3S — CID 720930

IUPAC2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(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)
InChIKeyAKYRFPVYJQICLN-UHFFFAOYSA-N
MW326.34 g/mol
LogP3.90
Rot. Bonds4

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

2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 720930) has the molecular formula C15H10N4O3S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole
PubChem CID720930
Molecular FormulaC15H10N4O3S
Molecular Weight326.34 g/mol
Exact Mass326.05
IUPAC Name2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2nc(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)
InChIKeyAKYRFPVYJQICLN-UHFFFAOYSA-N
XLogP3.90
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole (CID 720930) is 2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole is O=[N+]([O-])c1ccc2nc(CSc3nc4ccccc4o3)[nH]c2c1.
What is the InChIKey of 2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is AKYRFPVYJQICLN-UHFFFAOYSA-N. 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).
What are the key properties of 2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole?
2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 326.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-1H-benzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 720930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).