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

C15H19NO3S2 — CID 133064603

IUPAC(2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccccc1S
InChIInChI=1S/C15H19NO3S2/c1-9(2)7-13-16(11(8-21-13)15(18)19)14(17)10-5-3-4-6-12(10)20/h3-6,9,11,13,20H,7-8H2,1-2H3,(H,18,19)/t11-,13+/m0/s1
InChIKeyQRPDWCJYWPZYDC-WCQYABFASA-N
MW325.45 g/mol
LogP2.99
Rot. Bonds4

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

(2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 133064603) has the molecular formula C15H19NO3S2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID133064603
Molecular FormulaC15H19NO3S2
Molecular Weight325.45 g/mol
Exact Mass325.08
IUPAC Name(2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccccc1S
InChIInChI=1S/C15H19NO3S2/c1-9(2)7-13-16(11(8-21-13)15(18)19)14(17)10-5-3-4-6-12(10)20/h3-6,9,11,13,20H,7-8H2,1-2H3,(H,18,19)/t11-,13+/m0/s1
InChIKeyQRPDWCJYWPZYDC-WCQYABFASA-N
XLogP2.99
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-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)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 133064603) is (2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is CC(C)C[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccccc1S.
What is the InChIKey of (2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QRPDWCJYWPZYDC-WCQYABFASA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-9(2)7-13-16(11(8-21-13)15(18)19)14(17)10-5-3-4-6-12(10)20/h3-6,9,11,13,20H,7-8H2,1-2H3,(H,18,19)/t11-,13+/m0/s1.
What are the key properties of (2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(2-methylpropyl)-3-(2-sulfanylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 133064603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).