2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C22H19FN2O3S — CID 16581180

IUPAC2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2ncc(-c3ccc(F)cc3)o2)c(C)n1Cc1ccco1
InChIInChI=1S/C22H19FN2O3S/c1-14-10-19(15(2)25(14)12-18-4-3-9-27-18)20(26)13-29-22-24-11-21(28-22)16-5-7-17(23)8-6-16/h3-11H,12-13H2,1-2H3
InChIKeyFJOLOTHZZMSPAM-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.52
Rot. Bonds7

About 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 16581180) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID16581180
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2ncc(-c3ccc(F)cc3)o2)c(C)n1Cc1ccco1
InChIInChI=1S/C22H19FN2O3S/c1-14-10-19(15(2)25(14)12-18-4-3-9-27-18)20(26)13-29-22-24-11-21(28-22)16-5-7-17(23)8-6-16/h3-11H,12-13H2,1-2H3
InChIKeyFJOLOTHZZMSPAM-UHFFFAOYSA-N
XLogP5.52
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 41081485
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4261668
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone
CID 112815341
2-(2-fluorophenyl)sulfanyl-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7484372
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 112783745
2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 40846796
1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132889
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7416431
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4796840
1-[[5-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
CID 112776710
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3630948
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819863

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 16581180) is 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2ncc(-c3ccc(F)cc3)o2)c(C)n1Cc1ccco1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is FJOLOTHZZMSPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-14-10-19(15(2)25(14)12-18-4-3-9-27-18)20(26)13-29-22-24-11-21(28-22)16-5-7-17(23)8-6-16/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 410.47 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 16581180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).