(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid

C12H16N2O3S2 — CID 61136706

IUPAC(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(CSCC(=O)N2CCC[C@H]2C(=O)O)cs1
InChIInChI=1S/C12H16N2O3S2/c1-8-13-9(6-19-8)5-18-7-11(15)14-4-2-3-10(14)12(16)17/h6,10H,2-5,7H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyUQJWZVLUDMZIQN-JTQLQIEISA-N
MW300.40 g/mol
LogP1.76
Rot. Bonds5

About (2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 61136706) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID61136706
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(CSCC(=O)N2CCC[C@H]2C(=O)O)cs1
InChIInChI=1S/C12H16N2O3S2/c1-8-13-9(6-19-8)5-18-7-11(15)14-4-2-3-10(14)12(16)17/h6,10H,2-5,7H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyUQJWZVLUDMZIQN-JTQLQIEISA-N
XLogP1.76
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid
CID 66263006
3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
CID 107069936
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]piperidine-2-carboxylic acid
CID 102553994
1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 43355974
(3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81118867
1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432868
2-[1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidin-2-yl]acetic acid
CID 61370665
1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 119355795
1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 43441678
2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 63791508
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetate
CID 7131479

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid (CID 61136706) is (2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid is Cc1nc(CSCC(=O)N2CCC[C@H]2C(=O)O)cs1.
What is the InChIKey of (2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UQJWZVLUDMZIQN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-8-13-9(6-19-8)5-18-7-11(15)14-4-2-3-10(14)12(16)17/h6,10H,2-5,7H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 300.40 g/mol, XLogP of 1.76, 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-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61136706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).