5-amino-3H-1,3-benzothiazol-2-one

C7H6N2OS — CID 45077046

IUPAC5-amino-3H-1,3-benzothiazol-2-one
SMILESNc1ccc2sc(=O)[nH]c2c1
InChIInChI=1S/C7H6N2OS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,8H2,(H,9,10)
InChIKeyRNIIVXCSQPGXAF-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.17
Rot. Bonds

About 5-amino-3H-1,3-benzothiazol-2-one

5-amino-3H-1,3-benzothiazol-2-one (PubChem CID 45077046) has the molecular formula C7H6N2OS and a molecular weight of 166.21 g/mol. Its IUPAC name is 5-amino-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-amino-3H-1,3-benzothiazol-2-one
PubChem CID45077046
Molecular FormulaC7H6N2OS
Molecular Weight166.21 g/mol
Exact Mass166.02
IUPAC Name5-amino-3H-1,3-benzothiazol-2-one
SMILESNc1ccc2sc(=O)[nH]c2c1
InChIInChI=1S/C7H6N2OS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,8H2,(H,9,10)
InChIKeyRNIIVXCSQPGXAF-UHFFFAOYSA-N
XLogP1.17
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-3H-1,3-benzothiazol-2-one?
The IUPAC name of 5-amino-3H-1,3-benzothiazol-2-one (CID 45077046) is 5-amino-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-amino-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 5-amino-3H-1,3-benzothiazol-2-one is Nc1ccc2sc(=O)[nH]c2c1.
What is the InChIKey of 5-amino-3H-1,3-benzothiazol-2-one?
The InChIKey is RNIIVXCSQPGXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,8H2,(H,9,10).
What are the key properties of 5-amino-3H-1,3-benzothiazol-2-one?
5-amino-3H-1,3-benzothiazol-2-one has a molecular weight of 166.21 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 45077046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).