(E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one

C23H14F3NO2S — CID 155808297

IUPAC(E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one
SMILESCOc1cc(-c2nc3ccc(/C=C/C(=O)c4cc(F)cc(F)c4)cc3s2)ccc1F
InChIInChI=1S/C23H14F3NO2S/c1-29-21-11-14(4-5-18(21)26)23-27-19-6-2-13(8-22(19)30-23)3-7-20(28)15-9-16(24)12-17(25)10-15/h2-12H,1H3/b7-3+
InChIKeyCEDRIDKESJIZMB-XVNBXDOJSA-N
MW425.43 g/mol
LogP6.29
Rot. Bonds5

About (E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one

(E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one (PubChem CID 155808297) has the molecular formula C23H14F3NO2S and a molecular weight of 425.43 g/mol. Its IUPAC name is (E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one
PubChem CID155808297
Molecular FormulaC23H14F3NO2S
Molecular Weight425.43 g/mol
Exact Mass425.07
IUPAC Name(E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one
SMILESCOc1cc(-c2nc3ccc(/C=C/C(=O)c4cc(F)cc(F)c4)cc3s2)ccc1F
InChIInChI=1S/C23H14F3NO2S/c1-29-21-11-14(4-5-18(21)26)23-27-19-6-2-13(8-22(19)30-23)3-7-20(28)15-9-16(24)12-17(25)10-15/h2-12H,1H3/b7-3+
InChIKeyCEDRIDKESJIZMB-XVNBXDOJSA-N
XLogP6.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 56.29
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-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one (CID 155808297) is (E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one is COc1cc(-c2nc3ccc(/C=C/C(=O)c4cc(F)cc(F)c4)cc3s2)ccc1F.
What is the InChIKey of (E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one?
The InChIKey is CEDRIDKESJIZMB-XVNBXDOJSA-N. The full InChI is InChI=1S/C23H14F3NO2S/c1-29-21-11-14(4-5-18(21)26)23-27-19-6-2-13(8-22(19)30-23)3-7-20(28)15-9-16(24)12-17(25)10-15/h2-12H,1H3/b7-3+.
What are the key properties of (E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one?
(E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one has a molecular weight of 425.43 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-difluorophenyl)-3-[2-(4-fluoro-3-methoxyphenyl)-1,3-benzothiazol-6-yl]prop-2-en-1-one is sourced from PubChem (CID 155808297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).