(E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one

C22H11F4NOS — CID 155805112

IUPAC(E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2nc(-c3cc(F)cc(F)c3)sc2c1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H11F4NOS/c23-15-6-13(7-16(24)10-15)20(28)4-2-12-1-3-19-21(5-12)29-22(27-19)14-8-17(25)11-18(26)9-14/h1-11H/b4-2+
InChIKeyLCIQOLSEFALEDJ-DUXPYHPUSA-N
MW413.40 g/mol
LogP6.42
Rot. Bonds4

About (E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one

(E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one (PubChem CID 155805112) has the molecular formula C22H11F4NOS and a molecular weight of 413.40 g/mol. Its IUPAC name is (E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one
PubChem CID155805112
Molecular FormulaC22H11F4NOS
Molecular Weight413.40 g/mol
Exact Mass413.05
IUPAC Name(E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2nc(-c3cc(F)cc(F)c3)sc2c1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H11F4NOS/c23-15-6-13(7-16(24)10-15)20(28)4-2-12-1-3-19-21(5-12)29-22(27-19)14-8-17(25)11-18(26)9-14/h1-11H/b4-2+
InChIKeyLCIQOLSEFALEDJ-DUXPYHPUSA-N
XLogP6.42
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one (CID 155805112) is (E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2nc(-c3cc(F)cc(F)c3)sc2c1)c1cc(F)cc(F)c1.
What is the InChIKey of (E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one?
The InChIKey is LCIQOLSEFALEDJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H11F4NOS/c23-15-6-13(7-16(24)10-15)20(28)4-2-12-1-3-19-21(5-12)29-22(27-19)14-8-17(25)11-18(26)9-14/h1-11H/b4-2+.
What are the key properties of (E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one?
(E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one has a molecular weight of 413.40 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-difluorophenyl)-3-[2-(3,5-difluorophenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one is sourced from PubChem (CID 155805112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).