[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

C19H17FN2O5S — CID 8519953

IUPAC[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESC[C@@H](OC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O5S/c1-12(18(24)13-7-9-14(20)10-8-13)27-17(23)11-22(2)19-15-5-3-4-6-16(15)28(25,26)21-19/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyVDFXIQBDADVQBX-GFCCVEGCSA-N
MW404.42 g/mol
LogP2.02
Rot. Bonds5

About [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519953) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519953
Molecular FormulaC19H17FN2O5S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESC[C@@H](OC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O5S/c1-12(18(24)13-7-9-14(20)10-8-13)27-17(23)11-22(2)19-15-5-3-4-6-16(15)28(25,26)21-19/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyVDFXIQBDADVQBX-GFCCVEGCSA-N
XLogP2.02
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 8519949
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519953) is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is C[C@@H](OC(=O)CN(C)C1=NS(=O)(=O)c2ccccc21)C(=O)c1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is VDFXIQBDADVQBX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17FN2O5S/c1-12(18(24)13-7-9-14(20)10-8-13)27-17(23)11-22(2)19-15-5-3-4-6-16(15)28(25,26)21-19/h3-10,12H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 404.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).