4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid

C14H16N4O5S — CID 135851594

IUPAC4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C[C@@H]1S/C(=N\N=C/c2ccco2)NC1=O
InChIInChI=1S/C14H16N4O5S/c19-11(15-5-1-4-12(20)21)7-10-13(22)17-14(24-10)18-16-8-9-3-2-6-23-9/h2-3,6,8,10H,1,4-5,7H2,(H,15,19)(H,20,21)(H,17,18,22)/b16-8-/t10-/m0/s1
InChIKeyYKBIJYJHOHQUOM-SYEOYNTFSA-N
MW352.37 g/mol
LogP0.57
Rot. Bonds8

About 4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid

4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid (PubChem CID 135851594) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is 4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
PubChem CID135851594
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC Name4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C[C@@H]1S/C(=N\N=C/c2ccco2)NC1=O
InChIInChI=1S/C14H16N4O5S/c19-11(15-5-1-4-12(20)21)7-10-13(22)17-14(24-10)18-16-8-9-3-2-6-23-9/h2-3,6,8,10H,1,4-5,7H2,(H,15,19)(H,20,21)(H,17,18,22)/b16-8-/t10-/m0/s1
InChIKeyYKBIJYJHOHQUOM-SYEOYNTFSA-N
XLogP0.57
TPSA133.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.57
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(2Z,5R)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
CID 135827584
4-[[2-[2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
CID 172967180
(2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135816842
4-[[2-[(2E,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 135852296
N-(4-bromophenyl)-2-[(2Z)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135897948
N-(4-chlorophenyl)-2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 136877634
N-(4-chlorophenyl)-2-[(2E)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135707046
4-[[2-[(2E,5R)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135659655
N-(2,3-dimethylphenyl)-2-[2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135521236
N-(3,4-dichlorophenyl)-2-[(2E,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135852306
2-[(2Z,5R)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 136747832
N-(3-chloro-4-methylphenyl)-2-[(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135455174

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid (CID 135851594) is 4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)C[C@@H]1S/C(=N\N=C/c2ccco2)NC1=O.
What is the InChIKey of 4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
The InChIKey is YKBIJYJHOHQUOM-SYEOYNTFSA-N. The full InChI is InChI=1S/C14H16N4O5S/c19-11(15-5-1-4-12(20)21)7-10-13(22)17-14(24-10)18-16-8-9-3-2-6-23-9/h2-3,6,8,10H,1,4-5,7H2,(H,15,19)(H,20,21)(H,17,18,22)/b16-8-/t10-/m0/s1.
What are the key properties of 4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid?
4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid has a molecular weight of 352.37 g/mol, XLogP of 0.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 135851594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).