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

C23H18FN3O2S — CID 54211614

IUPACmethyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(Cn2ccnc2)c2nccs2)cc1-c1ccc(F)cc1
InChIInChI=1S/C23H18FN3O2S/c1-29-23(28)20-7-2-16(13-21(20)17-3-5-19(24)6-4-17)12-18(22-26-9-11-30-22)14-27-10-8-25-15-27/h2-13,15H,14H2,1H3
InChIKeyPWIMNPBZEOMVTH-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.17
Rot. Bonds6

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

methyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate (PubChem CID 54211614) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate
PubChem CID54211614
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC Namemethyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(Cn2ccnc2)c2nccs2)cc1-c1ccc(F)cc1
InChIInChI=1S/C23H18FN3O2S/c1-29-23(28)20-7-2-16(13-21(20)17-3-5-19(24)6-4-17)12-18(22-26-9-11-30-22)14-27-10-8-25-15-27/h2-13,15H,14H2,1H3
InChIKeyPWIMNPBZEOMVTH-UHFFFAOYSA-N
XLogP5.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.17
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-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate (CID 54211614) is methyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate is COC(=O)c1ccc(C=C(Cn2ccnc2)c2nccs2)cc1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate?
The InChIKey is PWIMNPBZEOMVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c1-29-23(28)20-7-2-16(13-21(20)17-3-5-19(24)6-4-17)12-18(22-26-9-11-30-22)14-27-10-8-25-15-27/h2-13,15H,14H2,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate?
methyl 2-(4-fluorophenyl)-4-[3-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate has a molecular weight of 419.48 g/mol, XLogP of 5.17, 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-imidazol-1-yl-2-(1,3-thiazol-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 54211614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).