(E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one

C19H13F2NO2S — CID 46534703

IUPAC(E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2cscn2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H13F2NO2S/c20-17-7-4-14(9-18(17)21)19(23)8-3-13-1-5-16(6-2-13)24-10-15-11-25-12-22-15/h1-9,11-12H,10H2/b8-3+
InChIKeyOFVQOQBPPYTDJB-FPYGCLRLSA-N
MW357.38 g/mol
LogP4.90
Rot. Bonds6

About (E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one

(E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 46534703) has the molecular formula C19H13F2NO2S and a molecular weight of 357.38 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one
PubChem CID46534703
Molecular FormulaC19H13F2NO2S
Molecular Weight357.38 g/mol
Exact Mass357.06
IUPAC Name(E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OCc2cscn2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H13F2NO2S/c20-17-7-4-14(9-18(17)21)19(23)8-3-13-1-5-16(6-2-13)24-10-15-11-25-12-22-15/h1-9,11-12H,10H2/b8-3+
InChIKeyOFVQOQBPPYTDJB-FPYGCLRLSA-N
XLogP4.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.90
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 (E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one (CID 46534703) is (E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2cscn2)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is OFVQOQBPPYTDJB-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H13F2NO2S/c20-17-7-4-14(9-18(17)21)19(23)8-3-13-1-5-16(6-2-13)24-10-15-11-25-12-22-15/h1-9,11-12H,10H2/b8-3+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one?
(E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 357.38 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-difluorophenyl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 46534703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).