3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid

C10H10N2O6S — CID 10493409

IUPAC3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2c(NO)cccc2S1(=O)=O
InChIInChI=1S/C10H10N2O6S/c13-8(14)4-5-12-10(15)9-6(11-16)2-1-3-7(9)19(12,17)18/h1-3,11,16H,4-5H2,(H,13,14)
InChIKeyDCGGTTZNRSLCSQ-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.11
Rot. Bonds4

About 3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid

3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid (PubChem CID 10493409) has the molecular formula C10H10N2O6S and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid
PubChem CID10493409
Molecular FormulaC10H10N2O6S
Molecular Weight286.26 g/mol
Exact Mass286.03
IUPAC Name3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)c2c(NO)cccc2S1(=O)=O
InChIInChI=1S/C10H10N2O6S/c13-8(14)4-5-12-10(15)9-6(11-16)2-1-3-7(9)19(12,17)18/h1-3,11,16H,4-5H2,(H,13,14)
InChIKeyDCGGTTZNRSLCSQ-UHFFFAOYSA-N
XLogP0.11
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid (CID 10493409) is 3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid is O=C(O)CCN1C(=O)c2c(NO)cccc2S1(=O)=O.
What is the InChIKey of 3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid?
The InChIKey is DCGGTTZNRSLCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6S/c13-8(14)4-5-12-10(15)9-6(11-16)2-1-3-7(9)19(12,17)18/h1-3,11,16H,4-5H2,(H,13,14).
What are the key properties of 3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid?
3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid has a molecular weight of 286.26 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxyamino)-1,1,3-trioxo-1,2-benzothiazol-2-yl]propanoic acid is sourced from PubChem (CID 10493409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).