(2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid

C11H15N3O3S — CID 30491433

IUPAC(2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1[C@@H](C(=O)O)CS[C@@H]1c1cnn(C)c1C
InChIInChI=1S/C11H15N3O3S/c1-6-8(4-12-13(6)3)10-14(7(2)15)9(5-18-10)11(16)17/h4,9-10H,5H2,1-3H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyGHHXFCHDOZQYBX-NXEZZACHSA-N
MW269.33 g/mol
LogP0.78
Rot. Bonds2

About (2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 30491433) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is (2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID30491433
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name(2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)N1[C@@H](C(=O)O)CS[C@@H]1c1cnn(C)c1C
InChIInChI=1S/C11H15N3O3S/c1-6-8(4-12-13(6)3)10-14(7(2)15)9(5-18-10)11(16)17/h4,9-10H,5H2,1-3H3,(H,16,17)/t9-,10-/m1/s1
InChIKeyGHHXFCHDOZQYBX-NXEZZACHSA-N
XLogP0.78
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid (CID 30491433) is (2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid is CC(=O)N1[C@@H](C(=O)O)CS[C@@H]1c1cnn(C)c1C.
What is the InChIKey of (2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GHHXFCHDOZQYBX-NXEZZACHSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-6-8(4-12-13(6)3)10-14(7(2)15)9(5-18-10)11(16)17/h4,9-10H,5H2,1-3H3,(H,16,17)/t9-,10-/m1/s1.
What are the key properties of (2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 30491433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).