5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid

C14H15NO3S2 — CID 57184581

IUPAC5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid
SMILESO=C(CCC(=S)C1CN(C(=O)O)CS1)c1ccccc1
InChIInChI=1S/C14H15NO3S2/c16-11(10-4-2-1-3-5-10)6-7-12(19)13-8-15(9-20-13)14(17)18/h1-5,13H,6-9H2,(H,17,18)
InChIKeyKRALBNUJEPLHAD-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.07
Rot. Bonds5

About 5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid

5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid (PubChem CID 57184581) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid
PubChem CID57184581
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid
SMILESO=C(CCC(=S)C1CN(C(=O)O)CS1)c1ccccc1
InChIInChI=1S/C14H15NO3S2/c16-11(10-4-2-1-3-5-10)6-7-12(19)13-8-15(9-20-13)14(17)18/h1-5,13H,6-9H2,(H,17,18)
InChIKeyKRALBNUJEPLHAD-UHFFFAOYSA-N
XLogP3.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.07
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
2-[2,4-Dioxo-3-(2-oxo-2-phenylethyl)-1,3-thiazolidin-5-yl]acetic acid
CID 3159323
3-(2-Oxo-2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91123883
(3-Oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate
CID 11717366
3-Phenacyl-2-thioxo-thiazolidin-4-one
CID 6539158
3-[2-(4-Methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 46738625
1-Phenyl-2-(1,3-thiazolidin-3-yl)ethanone
CID 14941162
3-(2-Oxo-2-phenylethyl)-2-thiazolidinone
CID 14941166
(2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid
CID 90713074
(3S,4R)-3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid
CID 138697139

Frequently Asked Questions

What is the IUPAC name of 5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid?
The IUPAC name of 5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid (CID 57184581) is 5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid.
What is the SMILES notation for 5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid?
The canonical SMILES for 5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid is O=C(CCC(=S)C1CN(C(=O)O)CS1)c1ccccc1.
What is the InChIKey of 5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid?
The InChIKey is KRALBNUJEPLHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c16-11(10-4-2-1-3-5-10)6-7-12(19)13-8-15(9-20-13)14(17)18/h1-5,13H,6-9H2,(H,17,18).
What are the key properties of 5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid?
5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid is sourced from PubChem (CID 57184581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).