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

C21H16FN3O3S — CID 8618268

IUPAC[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)s1
InChIInChI=1S/C21H16FN3O3S/c1-12(19-24-25-20(28-19)15-8-10-16(22)11-9-15)27-21(26)18-17(23-13(2)29-18)14-6-4-3-5-7-14/h3-12H,1-2H3/t12-/m0/s1
InChIKeyNRSGOBYNEMQADD-LBPRGKRZSA-N
MW409.44 g/mol
LogP5.23
Rot. Bonds5

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

[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8618268) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8618268
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2)c(C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)s1
InChIInChI=1S/C21H16FN3O3S/c1-12(19-24-25-20(28-19)15-8-10-16(22)11-9-15)27-21(26)18-17(23-13(2)29-18)14-6-4-3-5-7-14/h3-12H,1-2H3/t12-/m0/s1
InChIKeyNRSGOBYNEMQADD-LBPRGKRZSA-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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (CID 8618268) is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2)c(C(=O)O[C@@H](C)c2nnc(-c3ccc(F)cc3)o2)s1.
What is the InChIKey of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is NRSGOBYNEMQADD-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-12(19-24-25-20(28-19)15-8-10-16(22)11-9-15)27-21(26)18-17(23-13(2)29-18)14-6-4-3-5-7-14/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-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 [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8618268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).