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

C12H13NO3S — CID 139903120

IUPAC3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILES[2H]c1ccccc1C1SCC(C(=O)O)N1C(C)=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)/i5D
InChIKeyNYATUQLQYZIJCY-UICOGKGYSA-N
MW252.31 g/mol
LogP1.73
Rot. Bonds2

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

3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 139903120) has the molecular formula C12H13NO3S and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID139903120
Molecular FormulaC12H13NO3S
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILES[2H]c1ccccc1C1SCC(C(=O)O)N1C(C)=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)/i5D
InChIKeyNYATUQLQYZIJCY-UICOGKGYSA-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 ≤ 500252.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
acetic acid;3-acetyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 67943827
3-acetyl-2-(2,6-dichlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 19579691
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
3-(2,2-diphenylacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728478
(2R,4S)-3-acetyl-N-cyclohexyl-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 809786
(2R,4R)-3-(4-bromobenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 93033477
(2R,4R)-3-acetyl-2-(3-methylphenyl)-1,3-thiazolidine-4-carboxylate
CID 6948542
(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90789628
1-[(2S,4R)-2-(4-chlorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 1098245
3-formyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 85431501

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 139903120) is 3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid is [2H]c1ccccc1C1SCC(C(=O)O)N1C(C)=O.
What is the InChIKey of 3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NYATUQLQYZIJCY-UICOGKGYSA-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)/i5D.
What are the key properties of 3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid?
3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 252.31 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 3-acetyl-2-(2-deuteriophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 139903120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).