5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid

C14H15NO3S2 — CID 57135508

IUPAC5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid
SMILESCC(C(=O)c1ccccc1)C(=S)C1CN(C(=O)O)CS1
InChIInChI=1S/C14H15NO3S2/c1-9(12(16)10-5-3-2-4-6-10)13(19)11-7-15(8-20-11)14(17)18/h2-6,9,11H,7-8H2,1H3,(H,17,18)
InChIKeyKRKBYBVFSSSZMI-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.93
Rot. Bonds4

About 5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid

5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid (PubChem CID 57135508) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid
PubChem CID57135508
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid
SMILESCC(C(=O)c1ccccc1)C(=S)C1CN(C(=O)O)CS1
InChIInChI=1S/C14H15NO3S2/c1-9(12(16)10-5-3-2-4-6-10)13(19)11-7-15(8-20-11)14(17)18/h2-6,9,11H,7-8H2,1H3,(H,17,18)
InChIKeyKRKBYBVFSSSZMI-UHFFFAOYSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Oxo-2-phenylethyl pyrrolidine-1-carbodithioate
CID 763378
3-Ethyl-5-benzoylrhodanine
CID 2853709
3-(2-Oxo-2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 652953
3-Phenacyl-2-thioxo-thiazolidin-4-one
CID 6539158
3-[2-(4-Methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 46738625
3-(2-Oxo-2-phenylethyl)-2-thiazolidinone
CID 14941166
(1R)-1-[(3S)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56979637
(2R)-1-[3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56990833
(1S)-1-[(3S)-3-acetylsulfanyl-5-(3-fluorophenyl)-2-methyl-5-oxopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56998351
(1S)-1-[(3S)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57091885
(1S)-1-[(3R)-3-acetylsulfanyl-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57140940
(3S,4R)-3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid
CID 138697139

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid?
The IUPAC name of 5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid (CID 57135508) is 5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid is CC(C(=O)c1ccccc1)C(=S)C1CN(C(=O)O)CS1.
What is the InChIKey of 5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid?
The InChIKey is KRKBYBVFSSSZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-9(12(16)10-5-3-2-4-6-10)13(19)11-7-15(8-20-11)14(17)18/h2-6,9,11H,7-8H2,1H3,(H,17,18).
What are the key properties of 5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid?
5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid is sourced from PubChem (CID 57135508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).