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

C15H19NO4S2 — CID 12915769

IUPAC(4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2SC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIInChI=1S/C15H19NO4S2/c1-9(7-21)13(17)16-12(15(18)19)8-22-14(16)10-3-5-11(20-2)6-4-10/h3-6,9,12,14,21H,7-8H2,1-2H3,(H,18,19)/t9-,12+,14?/m1/s1
InChIKeyDQAJYPXRHVIJEC-PBAUEHGMSA-N
MW341.45 g/mol
LogP2.29
Rot. Bonds5

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

(4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12915769) has the molecular formula C15H19NO4S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID12915769
Molecular FormulaC15H19NO4S2
Molecular Weight341.45 g/mol
Exact Mass341.08
IUPAC Name(4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2SC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIInChI=1S/C15H19NO4S2/c1-9(7-21)13(17)16-12(15(18)19)8-22-14(16)10-3-5-11(20-2)6-4-10/h3-6,9,12,14,21H,7-8H2,1-2H3,(H,18,19)/t9-,12+,14?/m1/s1
InChIKeyDQAJYPXRHVIJEC-PBAUEHGMSA-N
XLogP2.29
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 163629677
(4R)-2-(5-chloro-2-hydroxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12915729
(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 7226475
3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
CID 88784571
3-benzyl-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141031782
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90789628
3-(2,2-diphenylacetyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728478
(2S,4S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7231223
2-(4-phenylmethoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 42728839
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
2-methylpropyl 2-(3,4-dichlorophenyl)-3-(4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42729397

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 12915769) is (4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is COc1ccc(C2SC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1.
What is the InChIKey of (4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DQAJYPXRHVIJEC-PBAUEHGMSA-N. The full InChI is InChI=1S/C15H19NO4S2/c1-9(7-21)13(17)16-12(15(18)19)8-22-14(16)10-3-5-11(20-2)6-4-10/h3-6,9,12,14,21H,7-8H2,1-2H3,(H,18,19)/t9-,12+,14?/m1/s1.
What are the key properties of (4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 341.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12915769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).