(2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid

C9H13N3O2S — CID 1269589

IUPAC(2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1nn(C)cc1[C@H]1N[C@@H](C(=O)O)CS1
InChIInChI=1S/C9H13N3O2S/c1-5-6(3-12(2)11-5)8-10-7(4-15-8)9(13)14/h3,7-8,10H,4H2,1-2H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyDBEAJUWJEQROSB-SFYZADRCSA-N
MW227.29 g/mol
LogP0.52
Rot. Bonds2

About (2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 1269589) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is (2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID1269589
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name(2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCc1nn(C)cc1[C@H]1N[C@@H](C(=O)O)CS1
InChIInChI=1S/C9H13N3O2S/c1-5-6(3-12(2)11-5)8-10-7(4-15-8)9(13)14/h3,7-8,10H,4H2,1-2H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyDBEAJUWJEQROSB-SFYZADRCSA-N
XLogP0.52
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid (CID 1269589) is (2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid is Cc1nn(C)cc1[C@H]1N[C@@H](C(=O)O)CS1.
What is the InChIKey of (2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DBEAJUWJEQROSB-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-5-6(3-12(2)11-5)8-10-7(4-15-8)9(13)14/h3,7-8,10H,4H2,1-2H3,(H,13,14)/t7-,8+/m1/s1.
What are the key properties of (2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 1269589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).