4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid

C15H18N2O6S — CID 52904428

IUPAC4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid
SMILESC[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCCC(=O)O)cc2)C1=O
InChIInChI=1S/C15H18N2O6S/c1-10-9-24(22,23)17(15(10)21)12-6-4-11(5-7-12)14(20)16-8-2-3-13(18)19/h4-7,10H,2-3,8-9H2,1H3,(H,16,20)(H,18,19)/t10-/m1/s1
InChIKeyGFQFIPRRKGUBGD-SNVBAGLBSA-N
MW354.38 g/mol
LogP0.59
Rot. Bonds6

About 4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid

4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid (PubChem CID 52904428) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid
PubChem CID52904428
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid
SMILESC[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCCC(=O)O)cc2)C1=O
InChIInChI=1S/C15H18N2O6S/c1-10-9-24(22,23)17(15(10)21)12-6-4-11(5-7-12)14(20)16-8-2-3-13(18)19/h4-7,10H,2-3,8-9H2,1H3,(H,16,20)(H,18,19)/t10-/m1/s1
InChIKeyGFQFIPRRKGUBGD-SNVBAGLBSA-N
XLogP0.59
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21006908
N-[2-(dimethylamino)ethyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42356079
N-[2-(4-fluorophenyl)ethyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42349725
N-[(4-chlorophenyl)methyl]-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26824193
N-[(4-chlorophenyl)methyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996629
4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 26824231
4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 110301572
N-(4-methylphenyl)-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26824282
N-(4-methoxybutyl)-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 110617107
N-(4-fluorophenyl)-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26824350
N-(4-fluorophenyl)-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996699
N-(4-bromophenyl)-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26824391

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid (CID 52904428) is 4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid is C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCCC(=O)O)cc2)C1=O.
What is the InChIKey of 4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid?
The InChIKey is GFQFIPRRKGUBGD-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-10-9-24(22,23)17(15(10)21)12-6-4-11(5-7-12)14(20)16-8-2-3-13(18)19/h4-7,10H,2-3,8-9H2,1H3,(H,16,20)(H,18,19)/t10-/m1/s1.
What are the key properties of 4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid?
4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid has a molecular weight of 354.38 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 52904428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).