(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C14H17NO4S — CID 146861544

IUPAC(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC(=O)N1C(c2ccccc2O)SC[C@H]1C(=O)O
InChIInChI=1S/C14H17NO4S/c1-2-5-12(17)15-10(14(18)19)8-20-13(15)9-6-3-4-7-11(9)16/h3-4,6-7,10,13,16H,2,5,8H2,1H3,(H,18,19)/t10-,13?/m0/s1
InChIKeySKTAVKCNXUCYSB-NKUHCKNESA-N
MW295.36 g/mol
LogP2.22
Rot. Bonds4

About (4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 146861544) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID146861544
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC(=O)N1C(c2ccccc2O)SC[C@H]1C(=O)O
InChIInChI=1S/C14H17NO4S/c1-2-5-12(17)15-10(14(18)19)8-20-13(15)9-6-3-4-7-11(9)16/h3-4,6-7,10,13,16H,2,5,8H2,1H3,(H,18,19)/t10-,13?/m0/s1
InChIKeySKTAVKCNXUCYSB-NKUHCKNESA-N
XLogP2.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 70551405
(4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 88717621
(4R)-2-(2-acetyloxyphenyl)-3-[14-[(4R)-2-(2-acetyloxyphenyl)-4-carboxy-1,3-thiazolidin-3-yl]-14-oxotetradecanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 18596150
3-butanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793196
(2R,4R)-N-hydroxy-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxamide
CID 13066729
3-[2-[(1-carboxy-3-phenylpropyl)amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 70550767
(2R,4R)-3-[2-[[(1S)-1-carboxy-3-phenylpropyl]amino]acetyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 70550769
(4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 88737707
3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791346
2-methylpropyl (2R,4R)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809693
2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809690
3-(3-cyclopentylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728472

Frequently Asked Questions

What is the IUPAC name of (4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 146861544) is (4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is CCCC(=O)N1C(c2ccccc2O)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is SKTAVKCNXUCYSB-NKUHCKNESA-N. The full InChI is InChI=1S/C14H17NO4S/c1-2-5-12(17)15-10(14(18)19)8-20-13(15)9-6-3-4-7-11(9)16/h3-4,6-7,10,13,16H,2,5,8H2,1H3,(H,18,19)/t10-,13?/m0/s1.
What are the key properties of (4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-butanoyl-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 146861544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).