(4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C17H21NO5S2 — CID 163629677

IUPAC(4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2SC[C@@H](C(=O)O)N2C(=O)C(C)CSC(C)=O)cc1
InChIInChI=1S/C17H21NO5S2/c1-10(8-24-11(2)19)15(20)18-14(17(21)22)9-25-16(18)12-4-6-13(23-3)7-5-12/h4-7,10,14,16H,8-9H2,1-3H3,(H,21,22)/t10?,14-,16?/m0/s1
InChIKeyHUZUUTLWSUNZGF-BHKPVTDMSA-N
MW383.49 g/mol
LogP2.64
Rot. Bonds6

About (4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 163629677) has the molecular formula C17H21NO5S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is (4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID163629677
Molecular FormulaC17H21NO5S2
Molecular Weight383.49 g/mol
Exact Mass383.09
IUPAC Name(4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2SC[C@@H](C(=O)O)N2C(=O)C(C)CSC(C)=O)cc1
InChIInChI=1S/C17H21NO5S2/c1-10(8-24-11(2)19)15(20)18-14(17(21)22)9-25-16(18)12-4-6-13(23-3)7-5-12/h4-7,10,14,16H,8-9H2,1-3H3,(H,21,22)/t10?,14-,16?/m0/s1
InChIKeyHUZUUTLWSUNZGF-BHKPVTDMSA-N
XLogP2.64
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetylsulfanyl-2-methylpropanoyl)-2-pyridin-4-yl-1,3-thiazolidine-4-carboxylic acid
CID 88784571
(4R)-2-(4-methoxyphenyl)-3-[(2S)-2-methyl-3-sulfanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12915769
(4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(4-chloro-3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 12788335
(4R)-3-acetyl-2-(4-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 23877584
(2S,4S)-2-(3,4-dimethoxyphenyl)-3-(2-methylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 7226475
3-benzyl-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141031782
(4R)-3-[(2S)-3-(4-chloro-3-sulfamoylbenzoyl)sulfanyl-2-methylpropanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 12767896
(2S)-2-(N-[(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]anilino)propanoic acid
CID 56626546
2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 22825214
(4R)-3-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 12915727
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
(2R)-2-(3-methoxyphenyl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90789628

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 163629677) is (4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is COc1ccc(C2SC[C@@H](C(=O)O)N2C(=O)C(C)CSC(C)=O)cc1.
What is the InChIKey of (4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HUZUUTLWSUNZGF-BHKPVTDMSA-N. The full InChI is InChI=1S/C17H21NO5S2/c1-10(8-24-11(2)19)15(20)18-14(17(21)22)9-25-16(18)12-4-6-13(23-3)7-5-12/h4-7,10,14,16H,8-9H2,1-3H3,(H,21,22)/t10?,14-,16?/m0/s1.
What are the key properties of (4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 383.49 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(3-acetylsulfanyl-2-methylpropanoyl)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 163629677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).