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

C13H13NO3S2 — CID 57324719

IUPAC5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid
SMILESO=C(CC(=S)C1CN(C(=O)O)CS1)c1ccccc1
InChIInChI=1S/C13H13NO3S2/c15-10(9-4-2-1-3-5-9)6-11(18)12-7-14(8-19-12)13(16)17/h1-5,12H,6-8H2,(H,16,17)
InChIKeyBKGBGOJLWZAUFJ-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.68
Rot. Bonds4

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

5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid (PubChem CID 57324719) has the molecular formula C13H13NO3S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid
PubChem CID57324719
Molecular FormulaC13H13NO3S2
Molecular Weight295.38 g/mol
Exact Mass295.03
IUPAC Name5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid
SMILESO=C(CC(=S)C1CN(C(=O)O)CS1)c1ccccc1
InChIInChI=1S/C13H13NO3S2/c15-10(9-4-2-1-3-5-9)6-11(18)12-7-14(8-19-12)13(16)17/h1-5,12H,6-8H2,(H,16,17)
InChIKeyBKGBGOJLWZAUFJ-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.68
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'}

Analyze 5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
(2S,4R)-2-(4-fluorobenzoyl)-4-sulfanylpyrrolidine-1-carboxylic acid
CID 90713074
(3S,4R)-3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid
CID 138697139
(3R,4S)-3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid
CID 138697142
3-Benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylic acid
CID 138697143
O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 11133388

Frequently Asked Questions

What is the IUPAC name of 5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid?
The IUPAC name of 5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid (CID 57324719) is 5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid is O=C(CC(=S)C1CN(C(=O)O)CS1)c1ccccc1.
What is the InChIKey of 5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid?
The InChIKey is BKGBGOJLWZAUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c15-10(9-4-2-1-3-5-9)6-11(18)12-7-14(8-19-12)13(16)17/h1-5,12H,6-8H2,(H,16,17).
What are the key properties of 5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid?
5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid is sourced from PubChem (CID 57324719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).