[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C20H20N2O5S — CID 9003493

IUPAC[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESC[C@@H](OC(=O)CN1CCSC1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H20N2O5S/c1-14(26-18(23)13-22-11-12-28-20(22)25)19(24)21-15-7-9-17(10-8-15)27-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyREVASDZIPMGGPV-CQSZACIVSA-N
MW400.46 g/mol
LogP3.52
Rot. Bonds7

About [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 9003493) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID9003493
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESC[C@@H](OC(=O)CN1CCSC1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H20N2O5S/c1-14(26-18(23)13-22-11-12-28-20(22)25)19(24)21-15-7-9-17(10-8-15)27-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyREVASDZIPMGGPV-CQSZACIVSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003566
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003574
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602294
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-ethoxyacetate
CID 8709124
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(benzotriazol-1-yl)acetate
CID 55374014
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602240
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8671911
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632335
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602289
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602287
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572864
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 9003493) is [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is C[C@@H](OC(=O)CN1CCSC1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is REVASDZIPMGGPV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-14(26-18(23)13-22-11-12-28-20(22)25)19(24)21-15-7-9-17(10-8-15)27-16-5-3-2-4-6-16/h2-10,14H,11-13H2,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 400.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 9003493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).