2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide

C8H4N2O5S — CID 83968536

IUPAC2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=C=NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C8H4N2O5S/c11-4-9-16(13,14)5-1-2-6-7(3-5)15-8(12)10-6/h1-3H,(H,10,12)
InChIKeyVOUBKSUBUXQOGD-UHFFFAOYSA-N
MW240.20 g/mol
LogP0.15
Rot. Bonds2

About 2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide

2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 83968536) has the molecular formula C8H4N2O5S and a molecular weight of 240.20 g/mol. Its IUPAC name is 2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID83968536
Molecular FormulaC8H4N2O5S
Molecular Weight240.20 g/mol
Exact Mass239.98
IUPAC Name2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=C=NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C8H4N2O5S/c11-4-9-16(13,14)5-1-2-6-7(3-5)15-8(12)10-6/h1-3H,(H,10,12)
InChIKeyVOUBKSUBUXQOGD-UHFFFAOYSA-N
XLogP0.15
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide (CID 83968536) is 2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide is O=C=NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is VOUBKSUBUXQOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O5S/c11-4-9-16(13,14)5-1-2-6-7(3-5)15-8(12)10-6/h1-3H,(H,10,12).
What are the key properties of 2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide?
2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 240.20 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(oxomethylidene)-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 83968536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).