(2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

C6H9NO4S — CID 10236061

IUPAC(2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
SMILESC[C@]1(C(=O)O)N[C@@H](C(=O)O)CS1
InChIInChI=1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m1/s1
InChIKeyJCAKCGQZNBEITC-CVYQJGLWSA-N
MW191.21 g/mol
LogP-0.42
Rot. Bonds2

About (2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid

(2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid (PubChem CID 10236061) has the molecular formula C6H9NO4S and a molecular weight of 191.21 g/mol. Its IUPAC name is (2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
PubChem CID10236061
Molecular FormulaC6H9NO4S
Molecular Weight191.21 g/mol
Exact Mass191.03
IUPAC Name(2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
SMILESC[C@]1(C(=O)O)N[C@@H](C(=O)O)CS1
InChIInChI=1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m1/s1
InChIKeyJCAKCGQZNBEITC-CVYQJGLWSA-N
XLogP-0.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 107773892
2-cyclopentyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 80500639
(3S)-9,9-dimethyl-1-thia-4-azaspiro[4.4]nonane-3-carboxylic acid
CID 107773916
2-(methylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid
CID 76618549
(4R)-2-(2,2-dimethylcyclopropyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 130825758
(3R)-8-ethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 7388199
(3S)-7,9-dimethyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 107773971
2-(2-methoxy-2-methylpropyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 80500611
(4S)-2-cyclopropyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107773917
(3S)-1,8-dithia-4-azaspiro[4.5]decane-3-carboxylic acid
CID 107773898
(3S)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid;hydrochloride
CID 52997275
2-methyl-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylic acid
CID 80500608

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid (CID 10236061) is (2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid is C[C@]1(C(=O)O)N[C@@H](C(=O)O)CS1.
What is the InChIKey of (2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid?
The InChIKey is JCAKCGQZNBEITC-CVYQJGLWSA-N. The full InChI is InChI=1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m1/s1.
What are the key properties of (2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid?
(2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid has a molecular weight of 191.21 g/mol, XLogP of -0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 10236061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).