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

C12H15NO3S3 — CID 12915818

IUPAC(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C(c2cccs2)SC[C@H]1C(=O)O
InChIInChI=1S/C12H15NO3S3/c1-7(5-17)10(14)13-8(12(15)16)6-19-11(13)9-3-2-4-18-9/h2-4,7-8,11,17H,5-6H2,1H3,(H,15,16)/t7-,8+,11?/m1/s1
InChIKeyJDJJAIXYNBIISK-IXIJJPBFSA-N
MW317.46 g/mol
LogP2.34
Rot. Bonds4

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

(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12915818) has the molecular formula C12H15NO3S3 and a molecular weight of 317.46 g/mol. Its IUPAC name is (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID12915818
Molecular FormulaC12H15NO3S3
Molecular Weight317.46 g/mol
Exact Mass317.02
IUPAC Name(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C(c2cccs2)SC[C@H]1C(=O)O
InChIInChI=1S/C12H15NO3S3/c1-7(5-17)10(14)13-8(12(15)16)6-19-11(13)9-3-2-4-18-9/h2-4,7-8,11,17H,5-6H2,1H3,(H,15,16)/t7-,8+,11?/m1/s1
InChIKeyJDJJAIXYNBIISK-IXIJJPBFSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.34
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-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 12915818) is (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid is C[C@H](CS)C(=O)N1C(c2cccs2)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JDJJAIXYNBIISK-IXIJJPBFSA-N. The full InChI is InChI=1S/C12H15NO3S3/c1-7(5-17)10(14)13-8(12(15)16)6-19-11(13)9-3-2-4-18-9/h2-4,7-8,11,17H,5-6H2,1H3,(H,15,16)/t7-,8+,11?/m1/s1.
What are the key properties of (4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 317.46 g/mol, XLogP of 2.34, 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-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12915818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).