(2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid

C17H21NO4S2 — CID 133064629

IUPAC(2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)Sc1ccccc1C(=O)N1[C@@H](CC(C)C)SC[C@H]1C(=O)O
InChIInChI=1S/C17H21NO4S2/c1-10(2)8-15-18(13(9-23-15)17(21)22)16(20)12-6-4-5-7-14(12)24-11(3)19/h4-7,10,13,15H,8-9H2,1-3H3,(H,21,22)/t13-,15+/m0/s1
InChIKeyFEAXECSRVWOTAJ-DZGCQCFKSA-N
MW367.49 g/mol
LogP3.34
Rot. Bonds5

About (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid

(2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 133064629) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID133064629
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC Name(2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(=O)Sc1ccccc1C(=O)N1[C@@H](CC(C)C)SC[C@H]1C(=O)O
InChIInChI=1S/C17H21NO4S2/c1-10(2)8-15-18(13(9-23-15)17(21)22)16(20)12-6-4-5-7-14(12)24-11(3)19/h4-7,10,13,15H,8-9H2,1-3H3,(H,21,22)/t13-,15+/m0/s1
InChIKeyFEAXECSRVWOTAJ-DZGCQCFKSA-N
XLogP3.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid (CID 133064629) is (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid is CC(=O)Sc1ccccc1C(=O)N1[C@@H](CC(C)C)SC[C@H]1C(=O)O.
What is the InChIKey of (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FEAXECSRVWOTAJ-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-10(2)8-15-18(13(9-23-15)17(21)22)16(20)12-6-4-5-7-14(12)24-11(3)19/h4-7,10,13,15H,8-9H2,1-3H3,(H,21,22)/t13-,15+/m0/s1.
What are the key properties of (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 367.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-(2-acetylsulfanylbenzoyl)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 133064629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).