2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid

C7H13NO2S — CID 156663542

IUPAC2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid
SMILES[2H]CC1NC(C(=O)O)C(C[2H])(C[2H])S1
InChIInChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/i1D,2D,3D
InChIKeyMQQSPQRNCBFBSG-CBYSEHNBSA-N
MW178.27 g/mol
LogP0.90
Rot. Bonds4

About 2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid

2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 156663542) has the molecular formula C7H13NO2S and a molecular weight of 178.27 g/mol. Its IUPAC name is 2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID156663542
Molecular FormulaC7H13NO2S
Molecular Weight178.27 g/mol
Exact Mass178.09
IUPAC Name2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid
SMILES[2H]CC1NC(C(=O)O)C(C[2H])(C[2H])S1
InChIInChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/i1D,2D,3D
InChIKeyMQQSPQRNCBFBSG-CBYSEHNBSA-N
XLogP0.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-bis(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid
CID 140960157
(2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 130765423
2-[amino(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12548074
5,5-dimethyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 110192231
2-(formamidomethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 71323545
(4S)-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 11837459
5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2802161
(2R,4S)-2-(2-hydroxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 23241428
2-(2,5,5-trimethyl-1,3-thiazolidin-4-yl)acetic acid
CID 15706475
(4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 164880456
(2S)-3,3-dimethylpyrrolidine-2-carboxylic acid;hydrobromide
CID 139998983
(4S)-2-(furan-2-yl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 15725075

Frequently Asked Questions

What is the IUPAC name of 2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid (CID 156663542) is 2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid is [2H]CC1NC(C(=O)O)C(C[2H])(C[2H])S1.
What is the InChIKey of 2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MQQSPQRNCBFBSG-CBYSEHNBSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/i1D,2D,3D.
What are the key properties of 2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid?
2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 178.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-tris(deuteriomethyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 156663542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).