[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

C21H19FN2O4S — CID 7186553

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1ccccc1F
InChIInChI=1S/C21H19FN2O4S/c1-13-16(14(2)28-24-13)12-29-19-10-6-3-7-15(19)21(26)27-11-20(25)23-18-9-5-4-8-17(18)22/h3-10H,11-12H2,1-2H3,(H,23,25)
InChIKeyLHIBIYGORUJRNU-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.52
Rot. Bonds7

About [2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate

[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (PubChem CID 7186553) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
PubChem CID7186553
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
SMILESCc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1ccccc1F
InChIInChI=1S/C21H19FN2O4S/c1-13-16(14(2)28-24-13)12-29-19-10-6-3-7-15(19)21(26)27-11-20(25)23-18-9-5-4-8-17(18)22/h3-10H,11-12H2,1-2H3,(H,23,25)
InChIKeyLHIBIYGORUJRNU-UHFFFAOYSA-N
XLogP4.52
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate (CID 7186553) is [2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is LHIBIYGORUJRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-13-16(14(2)28-24-13)12-29-19-10-6-3-7-15(19)21(26)27-11-20(25)23-18-9-5-4-8-17(18)22/h3-10H,11-12H2,1-2H3,(H,23,25).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate?
[2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 414.46 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 7186553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).