4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid

C13H17NO4S — CID 60829321

IUPAC4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid
SMILESO=C(O)CCC(c1ccccc1)N1CCCS1(=O)=O
InChIInChI=1S/C13H17NO4S/c15-13(16)8-7-12(11-5-2-1-3-6-11)14-9-4-10-19(14,17)18/h1-3,5-6,12H,4,7-10H2,(H,15,16)
InChIKeyMHSLIGURGAYAST-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.63
Rot. Bonds5

About 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid (PubChem CID 60829321) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid
PubChem CID60829321
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid
SMILESO=C(O)CCC(c1ccccc1)N1CCCS1(=O)=O
InChIInChI=1S/C13H17NO4S/c15-13(16)8-7-12(11-5-2-1-3-6-11)14-9-4-10-19(14,17)18/h1-3,5-6,12H,4,7-10H2,(H,15,16)
InChIKeyMHSLIGURGAYAST-UHFFFAOYSA-N
XLogP1.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic 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

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoic acid
CID 10265079
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-phenylethanol
CID 104549561
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-phenylacetic acid
CID 24688909
4-(2-azaspiro[3.4]octan-2-yl)-4-phenylbutanoic acid
CID 79695664
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoic acid
CID 24689195
4-(5-azaspiro[2.3]hexan-5-yl)-4-phenylbutanoic acid
CID 79694724
(4R)-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-4-phenylbutanoic acid
CID 124604342
(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid
CID 119372514
3-(1,1-dioxo-1,2-thiazolidin-2-yl)butanoic acid
CID 43361089
(2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol
CID 114010346
4-phenyl-4-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61186751
1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropan-2-one
CID 62023614

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid?
The IUPAC name of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid (CID 60829321) is 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid?
The canonical SMILES for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid is O=C(O)CCC(c1ccccc1)N1CCCS1(=O)=O.
What is the InChIKey of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid?
The InChIKey is MHSLIGURGAYAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(16)8-7-12(11-5-2-1-3-6-11)14-9-4-10-19(14,17)18/h1-3,5-6,12H,4,7-10H2,(H,15,16).
What are the key properties of 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid?
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 60829321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).