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

C7H6N2OS — CID 21413330

IUPAC4-amino-3H-1,3-benzothiazol-2-one
SMILESNc1cccc2sc(=O)[nH]c12
InChIInChI=1S/C7H6N2OS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,8H2,(H,9,10)
InChIKeyJGCYTKDCEQJSRX-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.17
Rot. Bonds

About 4-amino-3H-1,3-benzothiazol-2-one

4-amino-3H-1,3-benzothiazol-2-one (PubChem CID 21413330) has the molecular formula C7H6N2OS and a molecular weight of 166.21 g/mol. Its IUPAC name is 4-amino-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-amino-3H-1,3-benzothiazol-2-one
PubChem CID21413330
Molecular FormulaC7H6N2OS
Molecular Weight166.21 g/mol
Exact Mass166.02
IUPAC Name4-amino-3H-1,3-benzothiazol-2-one
SMILESNc1cccc2sc(=O)[nH]c12
InChIInChI=1S/C7H6N2OS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,8H2,(H,9,10)
InChIKeyJGCYTKDCEQJSRX-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 4-amino-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-amino-3H-1,3-benzothiazol-2-one (CID 21413330) is 4-amino-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-amino-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-amino-3H-1,3-benzothiazol-2-one is Nc1cccc2sc(=O)[nH]c12.
What is the InChIKey of 4-amino-3H-1,3-benzothiazol-2-one?
The InChIKey is JGCYTKDCEQJSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,8H2,(H,9,10).
What are the key properties of 4-amino-3H-1,3-benzothiazol-2-one?
4-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 4-amino-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 21413330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).