1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C21H16FN3O3S — CID 18229651

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)OC(C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H16FN3O3S/c1-12-17(29-20(23-12)15-8-10-16(22)11-9-15)21(26)27-13(2)18-24-25-19(28-18)14-6-4-3-5-7-14/h3-11,13H,1-2H3
InChIKeyJHQIXUKDYZDQTH-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.23
Rot. Bonds5

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18229651) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID18229651
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)OC(C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H16FN3O3S/c1-12-17(29-20(23-12)15-8-10-16(22)11-9-15)21(26)27-13(2)18-24-25-19(28-18)14-6-4-3-5-7-14/h3-11,13H,1-2H3
InChIKeyJHQIXUKDYZDQTH-UHFFFAOYSA-N
XLogP5.23
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 18229651) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(F)cc2)sc1C(=O)OC(C)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JHQIXUKDYZDQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-12-17(29-20(23-12)15-8-10-16(22)11-9-15)21(26)27-13(2)18-24-25-19(28-18)14-6-4-3-5-7-14/h3-11,13H,1-2H3.
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18229651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).