5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

C14H10N2O3S — CID 81434645

IUPAC5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
SMILESNc1ccc(-n2sc3ccccc3c2=O)c(C(=O)O)c1
InChIInChI=1S/C14H10N2O3S/c15-8-5-6-11(10(7-8)14(18)19)16-13(17)9-3-1-2-4-12(9)20-16/h1-7H,15H2,(H,18,19)
InChIKeyIFAKGXMNFPGTAC-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.33
Rot. Bonds2

About 5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid (PubChem CID 81434645) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
PubChem CID81434645
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid
SMILESNc1ccc(-n2sc3ccccc3c2=O)c(C(=O)O)c1
InChIInChI=1S/C14H10N2O3S/c15-8-5-6-11(10(7-8)14(18)19)16-13(17)9-3-1-2-4-12(9)20-16/h1-7H,15H2,(H,18,19)
InChIKeyIFAKGXMNFPGTAC-UHFFFAOYSA-N
XLogP2.33
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.33
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 5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The IUPAC name of 5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid (CID 81434645) is 5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid.
What is the SMILES notation for 5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The canonical SMILES for 5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid is Nc1ccc(-n2sc3ccccc3c2=O)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
The InChIKey is IFAKGXMNFPGTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c15-8-5-6-11(10(7-8)14(18)19)16-13(17)9-3-1-2-4-12(9)20-16/h1-7H,15H2,(H,18,19).
What are the key properties of 5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid?
5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid has a molecular weight of 286.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid is sourced from PubChem (CID 81434645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).