3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one

C22H28N4O2S2 — CID 76964990

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one
SMILESN[C@@H](CN1CCSC1=O)c1ccccc1.N[C@H](CN1CCSC1=O)c1ccccc1
InChIInChI=1S/2C11H14N2OS/c2*12-10(9-4-2-1-3-5-9)8-13-6-7-15-11(13)14/h2*1-5,10H,6-8,12H2/t2*10-/m10/s1
InChIKeyRRDGENKGCWGEDN-FTYBWHBYSA-N
MW444.63 g/mol
LogP3.71
Rot. Bonds6

About 3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one

3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one (PubChem CID 76964990) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one
PubChem CID76964990
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one
SMILESN[C@@H](CN1CCSC1=O)c1ccccc1.N[C@H](CN1CCSC1=O)c1ccccc1
InChIInChI=1S/2C11H14N2OS/c2*12-10(9-4-2-1-3-5-9)8-13-6-7-15-11(13)14/h2*1-5,10H,6-8,12H2/t2*10-/m10/s1
InChIKeyRRDGENKGCWGEDN-FTYBWHBYSA-N
XLogP3.71
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one (CID 76964990) is 3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one is N[C@@H](CN1CCSC1=O)c1ccccc1.N[C@H](CN1CCSC1=O)c1ccccc1.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one?
The InChIKey is RRDGENKGCWGEDN-FTYBWHBYSA-N. The full InChI is InChI=1S/2C11H14N2OS/c2*12-10(9-4-2-1-3-5-9)8-13-6-7-15-11(13)14/h2*1-5,10H,6-8,12H2/t2*10-/m10/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one?
3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one has a molecular weight of 444.63 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one;3-[(2S)-2-amino-2-phenylethyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 76964990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).