4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid

C15H18N4O4S2 — CID 4713584

IUPAC4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
SMILESC=CCN1C(=O)C(CC(=O)NCCCC(=O)O)SC1=Nc1nccs1
InChIInChI=1S/C15H18N4O4S2/c1-2-7-19-13(23)10(9-11(20)16-5-3-4-12(21)22)25-15(19)18-14-17-6-8-24-14/h2,6,8,10H,1,3-5,7,9H2,(H,16,20)(H,21,22)
InChIKeyIMDWFHLYOSWLJG-UHFFFAOYSA-N
MW382.47 g/mol
LogP1.63
Rot. Bonds9

About 4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid

4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid (PubChem CID 4713584) has the molecular formula C15H18N4O4S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
PubChem CID4713584
Molecular FormulaC15H18N4O4S2
Molecular Weight382.47 g/mol
Exact Mass382.08
IUPAC Name4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
SMILESC=CCN1C(=O)C(CC(=O)NCCCC(=O)O)SC1=Nc1nccs1
InChIInChI=1S/C15H18N4O4S2/c1-2-7-19-13(23)10(9-11(20)16-5-3-4-12(21)22)25-15(19)18-14-17-6-8-24-14/h2,6,8,10H,1,3-5,7,9H2,(H,16,20)(H,21,22)
InChIKeyIMDWFHLYOSWLJG-UHFFFAOYSA-N
XLogP1.63
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[2-(4-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 4713581
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetamide
CID 3388173
2-[(2Z)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 6253119
N-(3,5-dimethylphenyl)-2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetamide
CID 21368980
N-(4-bromophenyl)-2-[3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetamide
CID 3269032
N-(2,6-dimethylphenyl)-2-[(5R)-2-(2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974486
N-(2,6-dimethylphenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2185030
N-(4-ethylphenyl)-2-[3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetamide
CID 4311304
[2-[[2-[(2E)-3-ethyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]phenyl] acetate
CID 21368987
N-(3,4-dichlorophenyl)-2-[3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetamide
CID 3975247
N-(2,4-dimethylphenyl)-2-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetamide
CID 6050944
N-(2-fluorophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 7974103

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid (CID 4713584) is 4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid is C=CCN1C(=O)C(CC(=O)NCCCC(=O)O)SC1=Nc1nccs1.
What is the InChIKey of 4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The InChIKey is IMDWFHLYOSWLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S2/c1-2-7-19-13(23)10(9-11(20)16-5-3-4-12(21)22)25-15(19)18-14-17-6-8-24-14/h2,6,8,10H,1,3-5,7,9H2,(H,16,20)(H,21,22).
What are the key properties of 4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid has a molecular weight of 382.47 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 4713584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).