5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole

C13H12N4O5S — CID 71915318

IUPAC5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(Cn3cnc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C13H12N4O5S/c1-2-23(20,21)9-3-4-11-10(5-9)15-13(22-11)7-16-6-12(14-8-16)17(18)19/h3-6,8H,2,7H2,1H3
InChIKeyZZEAYWVPNOFWJM-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.77
Rot. Bonds5

About 5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole

5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole (PubChem CID 71915318) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole
PubChem CID71915318
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole
SMILESCCS(=O)(=O)c1ccc2oc(Cn3cnc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C13H12N4O5S/c1-2-23(20,21)9-3-4-11-10(5-9)15-13(22-11)7-16-6-12(14-8-16)17(18)19/h3-6,8H,2,7H2,1H3
InChIKeyZZEAYWVPNOFWJM-UHFFFAOYSA-N
XLogP1.77
TPSA121.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
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 5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole?
The IUPAC name of 5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole (CID 71915318) is 5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole?
The canonical SMILES for 5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole is CCS(=O)(=O)c1ccc2oc(Cn3cnc([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of 5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole?
The InChIKey is ZZEAYWVPNOFWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c1-2-23(20,21)9-3-4-11-10(5-9)15-13(22-11)7-16-6-12(14-8-16)17(18)19/h3-6,8H,2,7H2,1H3.
What are the key properties of 5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole?
5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole has a molecular weight of 336.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2-[(4-nitroimidazol-1-yl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 71915318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).