1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one

C13H12FNOS — CID 115091370

IUPAC1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1cnc(Cc2cccc(F)c2)s1
InChIInChI=1S/C13H12FNOS/c1-9(16)5-12-8-15-13(17-12)7-10-3-2-4-11(14)6-10/h2-4,6,8H,5,7H2,1H3
InChIKeyFAYCHBMAOYESIM-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.00
Rot. Bonds4

About 1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one

1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one (PubChem CID 115091370) has the molecular formula C13H12FNOS and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one
PubChem CID115091370
Molecular FormulaC13H12FNOS
Molecular Weight249.31 g/mol
Exact Mass249.06
IUPAC Name1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1cnc(Cc2cccc(F)c2)s1
InChIInChI=1S/C13H12FNOS/c1-9(16)5-12-8-15-13(17-12)7-10-3-2-4-11(14)6-10/h2-4,6,8H,5,7H2,1H3
InChIKeyFAYCHBMAOYESIM-UHFFFAOYSA-N
XLogP3.00
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one?
The IUPAC name of 1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one (CID 115091370) is 1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one?
The canonical SMILES for 1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one is CC(=O)Cc1cnc(Cc2cccc(F)c2)s1.
What is the InChIKey of 1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one?
The InChIKey is FAYCHBMAOYESIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS/c1-9(16)5-12-8-15-13(17-12)7-10-3-2-4-11(14)6-10/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one?
1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one has a molecular weight of 249.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]propan-2-one is sourced from PubChem (CID 115091370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).