2-(2-aminophenyl)-1,2-benzothiazol-3-one

C13H10N2OS — CID 81434740

IUPAC2-(2-aminophenyl)-1,2-benzothiazol-3-one
SMILESNc1ccccc1-n1sc2ccccc2c1=O
InChIInChI=1S/C13H10N2OS/c14-10-6-2-3-7-11(10)15-13(16)9-5-1-4-8-12(9)17-15/h1-8H,14H2
InChIKeyPRLIOOFJTHOJPZ-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.63
Rot. Bonds1

About 2-(2-aminophenyl)-1,2-benzothiazol-3-one

2-(2-aminophenyl)-1,2-benzothiazol-3-one (PubChem CID 81434740) has the molecular formula C13H10N2OS and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-(2-aminophenyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(2-aminophenyl)-1,2-benzothiazol-3-one
PubChem CID81434740
Molecular FormulaC13H10N2OS
Molecular Weight242.30 g/mol
Exact Mass242.05
IUPAC Name2-(2-aminophenyl)-1,2-benzothiazol-3-one
SMILESNc1ccccc1-n1sc2ccccc2c1=O
InChIInChI=1S/C13H10N2OS/c14-10-6-2-3-7-11(10)15-13(16)9-5-1-4-8-12(9)17-15/h1-8H,14H2
InChIKeyPRLIOOFJTHOJPZ-UHFFFAOYSA-N
XLogP2.63
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-aminophenyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(2-aminophenyl)-1,2-benzothiazol-3-one (CID 81434740) is 2-(2-aminophenyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(2-aminophenyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(2-aminophenyl)-1,2-benzothiazol-3-one is Nc1ccccc1-n1sc2ccccc2c1=O.
What is the InChIKey of 2-(2-aminophenyl)-1,2-benzothiazol-3-one?
The InChIKey is PRLIOOFJTHOJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS/c14-10-6-2-3-7-11(10)15-13(16)9-5-1-4-8-12(9)17-15/h1-8H,14H2.
What are the key properties of 2-(2-aminophenyl)-1,2-benzothiazol-3-one?
2-(2-aminophenyl)-1,2-benzothiazol-3-one has a molecular weight of 242.30 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 81434740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).