1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone

C19H19FN2O2S — CID 8891298

IUPAC1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSCc3ccccc3F)c2C)no1
InChIInChI=1S/C19H19FN2O2S/c1-12-8-16(14(3)22(12)19-9-13(2)24-21-19)18(23)11-25-10-15-6-4-5-7-17(15)20/h4-9H,10-11H2,1-3H3
InChIKeyFBQALXFTEXIQMF-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.65
Rot. Bonds6

About 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone

1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone (PubChem CID 8891298) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone
PubChem CID8891298
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSCc3ccccc3F)c2C)no1
InChIInChI=1S/C19H19FN2O2S/c1-12-8-16(14(3)22(12)19-9-13(2)24-21-19)18(23)11-25-10-15-6-4-5-7-17(15)20/h4-9H,10-11H2,1-3H3
InChIKeyFBQALXFTEXIQMF-UHFFFAOYSA-N
XLogP4.65
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone (CID 8891298) is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone is Cc1cc(-n2c(C)cc(C(=O)CSCc3ccccc3F)c2C)no1.
What is the InChIKey of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone?
The InChIKey is FBQALXFTEXIQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-12-8-16(14(3)22(12)19-9-13(2)24-21-19)18(23)11-25-10-15-6-4-5-7-17(15)20/h4-9H,10-11H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone?
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone has a molecular weight of 358.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(2-fluorophenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 8891298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).