methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate

C24H20FN3O2S — CID 54557551

IUPACmethyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(Cn2ccnc2C)c2nccs2)cc1-c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O2S/c1-16-26-9-11-28(16)15-19(23-27-10-12-31-23)13-17-3-8-21(24(29)30-2)22(14-17)18-4-6-20(25)7-5-18/h3-14H,15H2,1-2H3
InChIKeyZOFOFICXXLQVPB-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.48
Rot. Bonds6

About methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate

methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate (PubChem CID 54557551) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate
PubChem CID54557551
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Namemethyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(Cn2ccnc2C)c2nccs2)cc1-c1ccc(F)cc1
InChIInChI=1S/C24H20FN3O2S/c1-16-26-9-11-28(16)15-19(23-27-10-12-31-23)13-17-3-8-21(24(29)30-2)22(14-17)18-4-6-20(25)7-5-18/h3-14H,15H2,1-2H3
InChIKeyZOFOFICXXLQVPB-UHFFFAOYSA-N
XLogP5.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate (CID 54557551) is methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate is COC(=O)c1ccc(C=C(Cn2ccnc2C)c2nccs2)cc1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate?
The InChIKey is ZOFOFICXXLQVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-16-26-9-11-28(16)15-19(23-27-10-12-31-23)13-17-3-8-21(24(29)30-2)22(14-17)18-4-6-20(25)7-5-18/h3-14H,15H2,1-2H3.
What are the key properties of methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate?
methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate has a molecular weight of 433.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-4-[3-(2-methylimidazol-1-yl)-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 54557551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).