(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid

C11H16N2O2S2 — CID 58328516

IUPAC(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid
SMILESCc1ncc(SCCN2CCC[C@H]2C(=O)O)s1
InChIInChI=1S/C11H16N2O2S2/c1-8-12-7-10(17-8)16-6-5-13-4-2-3-9(13)11(14)15/h7,9H,2-6H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyLNNBHEJAHPWEOE-VIFPVBQESA-N
MW272.39 g/mol
LogP2.09
Rot. Bonds5

About (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 58328516) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID58328516
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid
SMILESCc1ncc(SCCN2CCC[C@H]2C(=O)O)s1
InChIInChI=1S/C11H16N2O2S2/c1-8-12-7-10(17-8)16-6-5-13-4-2-3-9(13)11(14)15/h7,9H,2-6H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyLNNBHEJAHPWEOE-VIFPVBQESA-N
XLogP2.09
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 154846056
(2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 167770322
ethyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 58328421
methyl (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylate
CID 58328472
[(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidin-2-yl]methanol
CID 58328500
1-[2-[(2-Methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid
CID 68331884
1-(Ethoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 69698505
1-(1-Methoxyethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 69698791
1-(1,3-Thiazol-5-yl)pyrrolidine-2-carboxylic acid
CID 69705289
5-Oxo-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 80313030
1-[2-[(2-Amino-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid
CID 88939590
(2S)-1-(thiazol-2-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 118413676

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid (CID 58328516) is (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid is Cc1ncc(SCCN2CCC[C@H]2C(=O)O)s1.
What is the InChIKey of (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LNNBHEJAHPWEOE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-8-12-7-10(17-8)16-6-5-13-4-2-3-9(13)11(14)15/h7,9H,2-6H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 272.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58328516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).