(2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C13H17NO4S — CID 7021328

IUPAC(2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2N[C@@H](C(=O)O)C(C)(C)S2)c(O)c1
InChIInChI=1S/C13H17NO4S/c1-13(2)10(12(16)17)14-11(19-13)8-5-4-7(18-3)6-9(8)15/h4-6,10-11,14-15H,1-3H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyAVOIFVFKIMECBF-WDEREUQCSA-N
MW283.35 g/mol
LogP1.97
Rot. Bonds3

About (2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 7021328) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID7021328
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2N[C@@H](C(=O)O)C(C)(C)S2)c(O)c1
InChIInChI=1S/C13H17NO4S/c1-13(2)10(12(16)17)14-11(19-13)8-5-4-7(18-3)6-9(8)15/h4-6,10-11,14-15H,1-3H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyAVOIFVFKIMECBF-WDEREUQCSA-N
XLogP1.97
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-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

Related Compounds

2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 2737755
(4S)-2-(2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 2801831
2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270564
2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270631
(4S)-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 11837459
(4S)-5,5-dimethyl-2-[4-(methylamino)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 164880456
5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 53270607
2-(2,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2827730
(4S)-2-(2-hydroxy-4-methoxyanilino)-5,5-dimethyl-4H-1,3-thiazole-4-carboxylic acid
CID 53380304
(4R)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186427
(2S,4S)-2-methoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 130765423
5-methoxy-2-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171195842

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 7021328) is (2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is COc1ccc([C@@H]2N[C@@H](C(=O)O)C(C)(C)S2)c(O)c1.
What is the InChIKey of (2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AVOIFVFKIMECBF-WDEREUQCSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2)10(12(16)17)14-11(19-13)8-5-4-7(18-3)6-9(8)15/h4-6,10-11,14-15H,1-3H3,(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 7021328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).