(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid

C12H13NO3S — CID 759136

IUPAC(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1[C@@H](c2ccccc2)SC[C@H]1C(=O)O
InChIInChI=1S/C12H13NO3S/c1-8(14)13-10(12(15)16)7-17-11(13)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyNYATUQLQYZIJCY-WDEREUQCSA-N
MW251.31 g/mol
LogP1.73
Rot. Bonds2

About (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 759136) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID759136
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1[C@@H](c2ccccc2)SC[C@H]1C(=O)O
InChIInChI=1S/C12H13NO3S/c1-8(14)13-10(12(15)16)7-17-11(13)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,(H,15,16)/t10-,11+/m0/s1
InChIKeyNYATUQLQYZIJCY-WDEREUQCSA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 139903120
acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 67943827
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
3-(2,2-diphenylacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728478
3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 19579691
(2R,4S)-3-acetyl-N-cyclohexyl-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 809786
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
(2R,4R)-3-(4-bromobenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 93033477
3-formyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 85431501
1-[(2S,4R)-2-(4-chlorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 1098245
3-(3-cyclopentylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728472
(2S,4R)-3-acetyl-2-(4-bromophenyl)-1,3-thiazolidine-4-carboxylate
CID 6938818

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid (CID 759136) is (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid is CC(=O)N1[C@@H](c2ccccc2)SC[C@H]1C(=O)O.
What is the InChIKey of (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NYATUQLQYZIJCY-WDEREUQCSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-8(14)13-10(12(15)16)7-17-11(13)9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,(H,15,16)/t10-,11+/m0/s1.
What are the key properties of (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 759136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).