5-amino-6-fluoro-3H-1,3-benzothiazol-2-one

C7H5FN2OS — CID 14458685

IUPAC5-amino-6-fluoro-3H-1,3-benzothiazol-2-one
SMILESNc1cc2[nH]c(=O)sc2cc1F
InChIInChI=1S/C7H5FN2OS/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,9H2,(H,10,11)
InChIKeyMPNALLJGZMRGLO-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.31
Rot. Bonds

About 5-amino-6-fluoro-3H-1,3-benzothiazol-2-one

5-amino-6-fluoro-3H-1,3-benzothiazol-2-one (PubChem CID 14458685) has the molecular formula C7H5FN2OS and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-amino-6-fluoro-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-amino-6-fluoro-3H-1,3-benzothiazol-2-one
PubChem CID14458685
Molecular FormulaC7H5FN2OS
Molecular Weight184.19 g/mol
Exact Mass184.01
IUPAC Name5-amino-6-fluoro-3H-1,3-benzothiazol-2-one
SMILESNc1cc2[nH]c(=O)sc2cc1F
InChIInChI=1S/C7H5FN2OS/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,9H2,(H,10,11)
InChIKeyMPNALLJGZMRGLO-UHFFFAOYSA-N
XLogP1.31
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.31
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-6-fluoro-3H-1,3-benzothiazol-2-one?
The IUPAC name of 5-amino-6-fluoro-3H-1,3-benzothiazol-2-one (CID 14458685) is 5-amino-6-fluoro-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-amino-6-fluoro-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 5-amino-6-fluoro-3H-1,3-benzothiazol-2-one is Nc1cc2[nH]c(=O)sc2cc1F.
What is the InChIKey of 5-amino-6-fluoro-3H-1,3-benzothiazol-2-one?
The InChIKey is MPNALLJGZMRGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN2OS/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,9H2,(H,10,11).
What are the key properties of 5-amino-6-fluoro-3H-1,3-benzothiazol-2-one?
5-amino-6-fluoro-3H-1,3-benzothiazol-2-one has a molecular weight of 184.19 g/mol, XLogP of 1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-fluoro-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 14458685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).