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

C20H19FN2O4S — CID 7355400

IUPAC[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)CSc3ccccc3F)c2C)no1
InChIInChI=1S/C20H19FN2O4S/c1-12-8-15(14(3)23(12)19-9-13(2)27-22-19)17(24)10-26-20(25)11-28-18-7-5-4-6-16(18)21/h4-9H,10-11H2,1-3H3
InChIKeyFKVROOBTAYFYGS-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.05
Rot. Bonds7

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

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7355400) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7355400
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)CSc3ccccc3F)c2C)no1
InChIInChI=1S/C20H19FN2O4S/c1-12-8-15(14(3)23(12)19-9-13(2)27-22-19)17(24)10-26-20(25)11-28-18-7-5-4-6-16(18)21/h4-9H,10-11H2,1-3H3
InChIKeyFKVROOBTAYFYGS-UHFFFAOYSA-N
XLogP4.05
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (CID 7355400) is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is Cc1cc(-n2c(C)cc(C(=O)COC(=O)CSc3ccccc3F)c2C)no1.
What is the InChIKey of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is FKVROOBTAYFYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-12-8-15(14(3)23(12)19-9-13(2)27-22-19)17(24)10-26-20(25)11-28-18-7-5-4-6-16(18)21/h4-9H,10-11H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 402.45 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7355400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).