(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

C16H21NO5S — CID 7226475

IUPAC(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2SC[C@H](C(=O)O)N2C(=O)C(C)C)cc1OC
InChIInChI=1S/C16H21NO5S/c1-9(2)14(18)17-11(16(19)20)8-23-15(17)10-5-6-12(21-3)13(7-10)22-4/h5-7,9,11,15H,8H2,1-4H3,(H,19,20)/t11-,15+/m1/s1
InChIKeyRHSLJHXTUWPTMS-ABAIWWIYSA-N
MW339.41 g/mol
LogP2.39
Rot. Bonds5

About (2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 7226475) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is (2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID7226475
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2SC[C@H](C(=O)O)N2C(=O)C(C)C)cc1OC
InChIInChI=1S/C16H21NO5S/c1-9(2)14(18)17-11(16(19)20)8-23-15(17)10-5-6-12(21-3)13(7-10)22-4/h5-7,9,11,15H,8H2,1-4H3,(H,19,20)/t11-,15+/m1/s1
InChIKeyRHSLJHXTUWPTMS-ABAIWWIYSA-N
XLogP2.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 42744695
2-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728562
3-acetyl-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 42744705
(4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12915769
2-(3-methoxy-4-phenylmethoxyphenyl)-3-(2-phenylmethoxyacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729302
3-(cyclobutanecarbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729298
3-(3,3-dimethylbutanoyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 42729292
(2S,4S)-3-(cyclohexanecarbonyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylate
CID 7430050
(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90789628
(4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 163629677
N-butyl-2-(3,4-dimethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 5002325

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 7226475) is (2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is COc1ccc([C@@H]2SC[C@H](C(=O)O)N2C(=O)C(C)C)cc1OC.
What is the InChIKey of (2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RHSLJHXTUWPTMS-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-9(2)14(18)17-11(16(19)20)8-23-15(17)10-5-6-12(21-3)13(7-10)22-4/h5-7,9,11,15H,8H2,1-4H3,(H,19,20)/t11-,15+/m1/s1.
What are the key properties of (2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 7226475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).