propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate

C13H18NO2S+ — CID 7412520

IUPACpropan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCC(C)OC(=O)[C@H]1CS[C@@H](c2ccccc2)[NH2+]1
InChIInChI=1S/C13H17NO2S/c1-9(2)16-13(15)11-8-17-12(14-11)10-6-4-3-5-7-10/h3-7,9,11-12,14H,8H2,1-2H3/p+1/t11-,12+/m1/s1
InChIKeyAFYZORRWUBCUMW-NEPJUHHUSA-O
MW252.36 g/mol
LogP1.32
Rot. Bonds3

About propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate

propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 7412520) has the molecular formula C13H18NO2S+ and a molecular weight of 252.36 g/mol. Its IUPAC name is propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID7412520
Molecular FormulaC13H18NO2S+
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Namepropan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCC(C)OC(=O)[C@H]1CS[C@@H](c2ccccc2)[NH2+]1
InChIInChI=1S/C13H17NO2S/c1-9(2)16-13(15)11-8-17-12(14-11)10-6-4-3-5-7-10/h3-7,9,11-12,14H,8H2,1-2H3/p+1/t11-,12+/m1/s1
InChIKeyAFYZORRWUBCUMW-NEPJUHHUSA-O
XLogP1.32
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate (CID 7412520) is propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate is CC(C)OC(=O)[C@H]1CS[C@@H](c2ccccc2)[NH2+]1.
What is the InChIKey of propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is AFYZORRWUBCUMW-NEPJUHHUSA-O. The full InChI is InChI=1S/C13H17NO2S/c1-9(2)16-13(15)11-8-17-12(14-11)10-6-4-3-5-7-10/h3-7,9,11-12,14H,8H2,1-2H3/p+1/t11-,12+/m1/s1.
What are the key properties of propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate?
propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 7412520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).