6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one

C17H9F4NO2S — CID 148622569

IUPAC6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)n1c(=O)sc2cc(F)ccc21
InChIInChI=1S/C17H9F4NO2S/c18-11-6-7-13-14(9-11)25-16(24)22(13)15(23)8-5-10-3-1-2-4-12(10)17(19,20)21/h1-9H/b8-5+
InChIKeyNGOFISLNQXCKRK-VMPITWQZSA-N
MW367.32 g/mol
LogP4.57
Rot. Bonds2

About 6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one

6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one (PubChem CID 148622569) has the molecular formula C17H9F4NO2S and a molecular weight of 367.32 g/mol. Its IUPAC name is 6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one
PubChem CID148622569
Molecular FormulaC17H9F4NO2S
Molecular Weight367.32 g/mol
Exact Mass367.03
IUPAC Name6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one
SMILESO=C(/C=C/c1ccccc1C(F)(F)F)n1c(=O)sc2cc(F)ccc21
InChIInChI=1S/C17H9F4NO2S/c18-11-6-7-13-14(9-11)25-16(24)22(13)15(23)8-5-10-3-1-2-4-12(10)17(19,20)21/h1-9H/b8-5+
InChIKeyNGOFISLNQXCKRK-VMPITWQZSA-N
XLogP4.57
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one?
The IUPAC name of 6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one (CID 148622569) is 6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one is O=C(/C=C/c1ccccc1C(F)(F)F)n1c(=O)sc2cc(F)ccc21.
What is the InChIKey of 6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one?
The InChIKey is NGOFISLNQXCKRK-VMPITWQZSA-N. The full InChI is InChI=1S/C17H9F4NO2S/c18-11-6-7-13-14(9-11)25-16(24)22(13)15(23)8-5-10-3-1-2-4-12(10)17(19,20)21/h1-9H/b8-5+.
What are the key properties of 6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one?
6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one has a molecular weight of 367.32 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 148622569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).