2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid

C13H10N2O5S — CID 11500487

IUPAC2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid
SMILESNc1cccc2ccc3c(c12)C(=O)N(CC(=O)O)S3(=O)=O
InChIInChI=1S/C13H10N2O5S/c14-8-3-1-2-7-4-5-9-12(11(7)8)13(18)15(6-10(16)17)21(9,19)20/h1-5H,6,14H2,(H,16,17)
InChIKeyRRBWWXCDDOIRQG-UHFFFAOYSA-N
MW306.30 g/mol
LogP0.65
Rot. Bonds2

About 2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid

2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid (PubChem CID 11500487) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid
PubChem CID11500487
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid
SMILESNc1cccc2ccc3c(c12)C(=O)N(CC(=O)O)S3(=O)=O
InChIInChI=1S/C13H10N2O5S/c14-8-3-1-2-7-4-5-9-12(11(7)8)13(18)15(6-10(16)17)21(9,19)20/h1-5H,6,14H2,(H,16,17)
InChIKeyRRBWWXCDDOIRQG-UHFFFAOYSA-N
XLogP0.65
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid?
The IUPAC name of 2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid (CID 11500487) is 2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid.
What is the SMILES notation for 2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid?
The canonical SMILES for 2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid is Nc1cccc2ccc3c(c12)C(=O)N(CC(=O)O)S3(=O)=O.
What is the InChIKey of 2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid?
The InChIKey is RRBWWXCDDOIRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c14-8-3-1-2-7-4-5-9-12(11(7)8)13(18)15(6-10(16)17)21(9,19)20/h1-5H,6,14H2,(H,16,17).
What are the key properties of 2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid?
2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid has a molecular weight of 306.30 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-amino-1,3,3-trioxobenzo[e][1,2]benzothiazol-2-yl)acetic acid is sourced from PubChem (CID 11500487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).