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

C8H3FN2O2S — CID 12056794

IUPAC6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one
SMILESO=C=Nc1cc2[nH]c(=O)sc2cc1F
InChIInChI=1S/C8H3FN2O2S/c9-4-1-7-6(11-8(13)14-7)2-5(4)10-3-12/h1-2H,(H,11,13)
InChIKeyMIOYWMWOQUFTHK-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.70
Rot. Bonds1

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

6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one (PubChem CID 12056794) has the molecular formula C8H3FN2O2S and a molecular weight of 210.19 g/mol. Its IUPAC name is 6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one
PubChem CID12056794
Molecular FormulaC8H3FN2O2S
Molecular Weight210.19 g/mol
Exact Mass209.99
IUPAC Name6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one
SMILESO=C=Nc1cc2[nH]c(=O)sc2cc1F
InChIInChI=1S/C8H3FN2O2S/c9-4-1-7-6(11-8(13)14-7)2-5(4)10-3-12/h1-2H,(H,11,13)
InChIKeyMIOYWMWOQUFTHK-UHFFFAOYSA-N
XLogP1.70
TPSA62.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one (CID 12056794) is 6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one is O=C=Nc1cc2[nH]c(=O)sc2cc1F.
What is the InChIKey of 6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one?
The InChIKey is MIOYWMWOQUFTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3FN2O2S/c9-4-1-7-6(11-8(13)14-7)2-5(4)10-3-12/h1-2H,(H,11,13).
What are the key properties of 6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one?
6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one has a molecular weight of 210.19 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-isocyanato-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 12056794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).