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

C8H11N3O2S — CID 28600199

IUPAC(2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCn1cc([C@H]2N[C@@H](C(=O)O)CS2)cn1
InChIInChI=1S/C8H11N3O2S/c1-11-3-5(2-9-11)7-10-6(4-14-7)8(12)13/h2-3,6-7,10H,4H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyURGOHJSFVQDBFR-RQJHMYQMSA-N
MW213.26 g/mol
LogP0.21
Rot. Bonds2

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

(2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 28600199) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is (2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID28600199
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name(2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCn1cc([C@H]2N[C@@H](C(=O)O)CS2)cn1
InChIInChI=1S/C8H11N3O2S/c1-11-3-5(2-9-11)7-10-6(4-14-7)8(12)13/h2-3,6-7,10H,4H2,1H3,(H,12,13)/t6-,7+/m1/s1
InChIKeyURGOHJSFVQDBFR-RQJHMYQMSA-N
XLogP0.21
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.21
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-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid (CID 28600199) is (2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid is Cn1cc([C@H]2N[C@@H](C(=O)O)CS2)cn1.
What is the InChIKey of (2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is URGOHJSFVQDBFR-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-11-3-5(2-9-11)7-10-6(4-14-7)8(12)13/h2-3,6-7,10H,4H2,1H3,(H,12,13)/t6-,7+/m1/s1.
What are the key properties of (2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-(1-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 0.21, 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-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 28600199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).