2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid

C10H10N2O4S — CID 135413443

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C10H10N2O4S/c1-6(10(13)14)11-9-7-4-2-3-5-8(7)17(15,16)12-9/h2-6H,1H3,(H,11,12)(H,13,14)
InChIKeyFXIGPASFALLPHG-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.20
Rot. Bonds2

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid (PubChem CID 135413443) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid
PubChem CID135413443
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C10H10N2O4S/c1-6(10(13)14)11-9-7-4-2-3-5-8(7)17(15,16)12-9/h2-6H,1H3,(H,11,12)(H,13,14)
InChIKeyFXIGPASFALLPHG-UHFFFAOYSA-N
XLogP0.20
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid (CID 135413443) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid?
The InChIKey is FXIGPASFALLPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-6(10(13)14)11-9-7-4-2-3-5-8(7)17(15,16)12-9/h2-6H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid has a molecular weight of 254.27 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoic acid is sourced from PubChem (CID 135413443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).