(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid

C13H16N2O3S2 — CID 12915826

IUPAC(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C(c2ccncc2)SC[C@H]1C(=O)O
InChIInChI=1S/C13H16N2O3S2/c1-8(6-19)11(16)15-10(13(17)18)7-20-12(15)9-2-4-14-5-3-9/h2-5,8,10,12,19H,6-7H2,1H3,(H,17,18)/t8-,10+,12?/m1/s1
InChIKeyGFYGYQYJDHFESA-RWPGAEDHSA-N
MW312.42 g/mol
LogP1.67
Rot. Bonds4

About (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12915826) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID12915826
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C(c2ccncc2)SC[C@H]1C(=O)O
InChIInChI=1S/C13H16N2O3S2/c1-8(6-19)11(16)15-10(13(17)18)7-20-12(15)9-2-4-14-5-3-9/h2-5,8,10,12,19H,6-7H2,1H3,(H,17,18)/t8-,10+,12?/m1/s1
InChIKeyGFYGYQYJDHFESA-RWPGAEDHSA-N
XLogP1.67
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid (CID 12915826) is (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid is C[C@H](CS)C(=O)N1C(c2ccncc2)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GFYGYQYJDHFESA-RWPGAEDHSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-8(6-19)11(16)15-10(13(17)18)7-20-12(15)9-2-4-14-5-3-9/h2-5,8,10,12,19H,6-7H2,1H3,(H,17,18)/t8-,10+,12?/m1/s1.
What are the key properties of (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 312.42 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12915826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).