4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid

C16H19N3O5S — CID 135417461

IUPAC4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
SMILESCOc1ccc(/N=C2\NC(=O)C(CC(=O)NCCCC(=O)O)S2)cc1
InChIInChI=1S/C16H19N3O5S/c1-24-11-6-4-10(5-7-11)18-16-19-15(23)12(25-16)9-13(20)17-8-2-3-14(21)22/h4-7,12H,2-3,8-9H2,1H3,(H,17,20)(H,21,22)(H,18,19,23)
InChIKeyJEVGDFFKVYHMEP-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.29
Rot. Bonds8

About 4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid

4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid (PubChem CID 135417461) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
PubChem CID135417461
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
SMILESCOc1ccc(/N=C2\NC(=O)C(CC(=O)NCCCC(=O)O)S2)cc1
InChIInChI=1S/C16H19N3O5S/c1-24-11-6-4-10(5-7-11)18-16-19-15(23)12(25-16)9-13(20)17-8-2-3-14(21)22/h4-7,12H,2-3,8-9H2,1H3,(H,17,20)(H,21,22)(H,18,19,23)
InChIKeyJEVGDFFKVYHMEP-UHFFFAOYSA-N
XLogP1.29
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527
2-[(5R)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135691883
N-(2-methoxyphenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691624
4-[[(5S)-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135816491
2-[(5S)-2-(3-fluoro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135704935
N-(4-methoxyphenyl)-2-[(5S)-4-oxo-2-(4-sulfamoylphenyl)imino-1,3-thiazolidin-5-yl]acetamide
CID 135812668
N-butyl-2-[(2Z)-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135810737
2-[2-(3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135517925
2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylbutyl)acetamide
CID 135618463
2-[(5S)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135761147
N-[(4-methoxyphenyl)methyl]-2-[(2E)-4-oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135922742
2-[(5S)-2-(2,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135691647

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid (CID 135417461) is 4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid is COc1ccc(/N=C2\NC(=O)C(CC(=O)NCCCC(=O)O)S2)cc1.
What is the InChIKey of 4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The InChIKey is JEVGDFFKVYHMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-24-11-6-4-10(5-7-11)18-16-19-15(23)12(25-16)9-13(20)17-8-2-3-14(21)22/h4-7,12H,2-3,8-9H2,1H3,(H,17,20)(H,21,22)(H,18,19,23).
What are the key properties of 4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid has a molecular weight of 365.41 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 135417461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).