(E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one

C19H15FN2O2S — CID 71796162

IUPAC(E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CC(Oc2nc3c(F)cccc3s2)C1
InChIInChI=1S/C19H15FN2O2S/c20-15-7-4-8-16-18(15)21-19(25-16)24-14-11-22(12-14)17(23)10-9-13-5-2-1-3-6-13/h1-10,14H,11-12H2/b10-9+
InChIKeyVRFPDSBGUPHDHZ-MDZDMXLPSA-N
MW354.41 g/mol
LogP3.74
Rot. Bonds4

About (E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 71796162) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID71796162
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name(E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CC(Oc2nc3c(F)cccc3s2)C1
InChIInChI=1S/C19H15FN2O2S/c20-15-7-4-8-16-18(15)21-19(25-16)24-14-11-22(12-14)17(23)10-9-13-5-2-1-3-6-13/h1-10,14H,11-12H2/b10-9+
InChIKeyVRFPDSBGUPHDHZ-MDZDMXLPSA-N
XLogP3.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.74
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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Related Compounds

(E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 71796284
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate
CID 91624003
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494437
[3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 71796269
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
(E)-1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7540089
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 53269402
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572544
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate
CID 90606357
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one
CID 67871205

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one (CID 71796162) is (E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CC(Oc2nc3c(F)cccc3s2)C1.
What is the InChIKey of (E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is VRFPDSBGUPHDHZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c20-15-7-4-8-16-18(15)21-19(25-16)24-14-11-22(12-14)17(23)10-9-13-5-2-1-3-6-13/h1-10,14H,11-12H2/b10-9+.
What are the key properties of (E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 354.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 71796162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).