[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate

C22H15FN2O2S — CID 71953116

IUPAC[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate
SMILESO=C(C=Cc1ccc2ccccc2n1)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H15FN2O2S/c23-17-8-5-16(6-9-17)22-25-19(14-28-22)13-27-21(26)12-11-18-10-7-15-3-1-2-4-20(15)24-18/h1-12,14H,13H2
InChIKeyJJZSASXACJLCEB-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.25
Rot. Bonds5

About [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate (PubChem CID 71953116) has the molecular formula C22H15FN2O2S and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate
PubChem CID71953116
Molecular FormulaC22H15FN2O2S
Molecular Weight390.44 g/mol
Exact Mass390.08
IUPAC Name[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate
SMILESO=C(C=Cc1ccc2ccccc2n1)OCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H15FN2O2S/c23-17-8-5-16(6-9-17)22-25-19(14-28-22)13-27-21(26)12-11-18-10-7-15-3-1-2-4-20(15)24-18/h1-12,14H,13H2
InChIKeyJJZSASXACJLCEB-UHFFFAOYSA-N
XLogP5.25
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate (CID 71953116) is [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate is O=C(C=Cc1ccc2ccccc2n1)OCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate?
The InChIKey is JJZSASXACJLCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O2S/c23-17-8-5-16(6-9-17)22-25-19(14-28-22)13-27-21(26)12-11-18-10-7-15-3-1-2-4-20(15)24-18/h1-12,14H,13H2.
What are the key properties of [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate?
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate has a molecular weight of 390.44 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 71953116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).