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

C19H17FN2O5S — CID 8519949

IUPAC[(2S)-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-/m0/s1
InChIKeyVDFXIQBDADVQBX-LBPRGKRZSA-N
MW404.42 g/mol
LogP2.02
Rot. Bonds5

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

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519949) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519949
Molecular FormulaC19H17FN2O5S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Name[(2S)-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-/m0/s1
InChIKeyVDFXIQBDADVQBX-LBPRGKRZSA-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

CID 990895
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CID 8519700
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CID 8519802
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CID 8519953
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CID 8677415
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CID 16617469
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CID 27910744
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519949) is [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [(2S)-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 [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is VDFXIQBDADVQBX-LBPRGKRZSA-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-/m0/s1.
What are the key properties of [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[(2S)-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 [(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).