3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid

C11H8N2O6S — CID 57212759

IUPAC3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
SMILESO=C(O)CC(C(=O)S)c1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C11H8N2O6S/c14-9(15)4-6(11(16)20)10-12-7-2-1-5(13(17)18)3-8(7)19-10/h1-3,6H,4H2,(H,14,15)(H,16,20)
InChIKeyZCVOWLSLSZGAJM-UHFFFAOYSA-N
MW296.26 g/mol
LogP1.75
Rot. Bonds5

About 3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid

3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid (PubChem CID 57212759) has the molecular formula C11H8N2O6S and a molecular weight of 296.26 g/mol. Its IUPAC name is 3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
PubChem CID57212759
Molecular FormulaC11H8N2O6S
Molecular Weight296.26 g/mol
Exact Mass296.01
IUPAC Name3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid
SMILESO=C(O)CC(C(=O)S)c1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C11H8N2O6S/c14-9(15)4-6(11(16)20)10-12-7-2-1-5(13(17)18)3-8(7)19-10/h1-3,6H,4H2,(H,14,15)(H,16,20)
InChIKeyZCVOWLSLSZGAJM-UHFFFAOYSA-N
XLogP1.75
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 51.75
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[6-(methylamino)-1,3-benzoxazol-2-yl]-4-oxo-4-sulfanylbutanoic acid
CID 57264662
3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine
CID 173413342
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 10245095
2-ethylsulfanyl-6-nitro-1,3-benzoxazole
CID 122707413
N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79882379
3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 136791037
6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole
CID 11471691
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767
N-tert-butyl-2-[(6-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356783
N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 113464717
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582

Frequently Asked Questions

What is the IUPAC name of 3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The IUPAC name of 3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid (CID 57212759) is 3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid.
What is the SMILES notation for 3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The canonical SMILES for 3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid is O=C(O)CC(C(=O)S)c1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of 3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
The InChIKey is ZCVOWLSLSZGAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O6S/c14-9(15)4-6(11(16)20)10-12-7-2-1-5(13(17)18)3-8(7)19-10/h1-3,6H,4H2,(H,14,15)(H,16,20).
What are the key properties of 3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid?
3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid has a molecular weight of 296.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-nitro-1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 57212759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).