(2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid

C13H12N2O4S2 — CID 79000253

IUPAC(2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1csc(-c2cccs2)n1
InChIInChI=1S/C13H12N2O4S2/c16-7-4-9(13(18)19)15(5-7)12(17)8-6-21-11(14-8)10-2-1-3-20-10/h1-3,6-7,9,16H,4-5H2,(H,18,19)/t7-,9-/m1/s1
InChIKeyYXONCNVCFXNLPV-VXNVDRBHSA-N
MW324.38 g/mol
LogP1.53
Rot. Bonds3

About (2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid

(2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 79000253) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID79000253
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name(2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1csc(-c2cccs2)n1
InChIInChI=1S/C13H12N2O4S2/c16-7-4-9(13(18)19)15(5-7)12(17)8-6-21-11(14-8)10-2-1-3-20-10/h1-3,6-7,9,16H,4-5H2,(H,18,19)/t7-,9-/m1/s1
InChIKeyYXONCNVCFXNLPV-VXNVDRBHSA-N
XLogP1.53
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-4-hydroxy-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 65199509
1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 66378244
4-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720117
[(3S)-3-hydroxypiperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 107224496
(2R,3R)-2-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122116190
2-[1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371467
(2,3-dimethylpiperazin-1-yl)-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 120569866
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 79029130
[2-(hydroxymethyl)pyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 61409006
phenyl-[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 78813030
(2S,4S)-1-(6-chloropyridine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714061
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 81208179

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 79000253) is (2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1csc(-c2cccs2)n1.
What is the InChIKey of (2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YXONCNVCFXNLPV-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c16-7-4-9(13(18)19)15(5-7)12(17)8-6-21-11(14-8)10-2-1-3-20-10/h1-3,6-7,9,16H,4-5H2,(H,18,19)/t7-,9-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).