5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one

C20H19F3N2O2S — CID 58048190

IUPAC5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one
SMILESCOc1cc(C(F)(F)C2(C)SC(C[C@@H](C)c3ccc(F)cc3)=NC2=O)ccn1
InChIInChI=1S/C20H19F3N2O2S/c1-12(13-4-6-15(21)7-5-13)10-17-25-18(26)19(2,28-17)20(22,23)14-8-9-24-16(11-14)27-3/h4-9,11-12H,10H2,1-3H3/t12-,19?/m1/s1
InChIKeyUZFDJJXPHMJZPU-ISGGMURCSA-N
MW408.45 g/mol
LogP4.95
Rot. Bonds6

About 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one

5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one (PubChem CID 58048190) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one
PubChem CID58048190
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Name5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one
SMILESCOc1cc(C(F)(F)C2(C)SC(C[C@@H](C)c3ccc(F)cc3)=NC2=O)ccn1
InChIInChI=1S/C20H19F3N2O2S/c1-12(13-4-6-15(21)7-5-13)10-17-25-18(26)19(2,28-17)20(22,23)14-8-9-24-16(11-14)27-3/h4-9,11-12H,10H2,1-3H3/t12-,19?/m1/s1
InChIKeyUZFDJJXPHMJZPU-ISGGMURCSA-N
XLogP4.95
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one?
The IUPAC name of 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one (CID 58048190) is 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one?
The canonical SMILES for 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one is COc1cc(C(F)(F)C2(C)SC(C[C@@H](C)c3ccc(F)cc3)=NC2=O)ccn1.
What is the InChIKey of 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one?
The InChIKey is UZFDJJXPHMJZPU-ISGGMURCSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c1-12(13-4-6-15(21)7-5-13)10-17-25-18(26)19(2,28-17)20(22,23)14-8-9-24-16(11-14)27-3/h4-9,11-12H,10H2,1-3H3/t12-,19?/m1/s1.
What are the key properties of 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one?
5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one has a molecular weight of 408.45 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-(2-methoxy-4-pyridinyl)methyl]-2-[(2R)-2-(4-fluorophenyl)propyl]-5-methyl-1,3-thiazol-4-one is sourced from PubChem (CID 58048190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).