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

C13H14N4O5S — CID 135816842

IUPAC(2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C[C@H]1S/C(=N/N=Cc2ccco2)NC1=O)C(=O)O
InChIInChI=1S/C13H14N4O5S/c1-7(12(20)21)15-10(18)5-9-11(19)16-13(23-9)17-14-6-8-3-2-4-22-8/h2-4,6-7,9H,5H2,1H3,(H,15,18)(H,20,21)(H,16,17,19)/t7-,9+/m0/s1
InChIKeyQCJKXMUQFJCAJK-IONNQARKSA-N
MW338.35 g/mol
LogP0.18
Rot. Bonds6

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

(2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (PubChem CID 135816842) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is (2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
PubChem CID135816842
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name(2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C[C@H]1S/C(=N/N=Cc2ccco2)NC1=O)C(=O)O
InChIInChI=1S/C13H14N4O5S/c1-7(12(20)21)15-10(18)5-9-11(19)16-13(23-9)17-14-6-8-3-2-4-22-8/h2-4,6-7,9H,5H2,1H3,(H,15,18)(H,20,21)(H,16,17,19)/t7-,9+/m0/s1
InChIKeyQCJKXMUQFJCAJK-IONNQARKSA-N
XLogP0.18
TPSA133.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2E)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135798610
(2S)-2-[[2-[(2Z,5S)-2-[(Z)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135858296
4-[[2-[(2E,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 135852296
4-[[2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]butanoic acid
CID 135851594
N-(4-chlorophenyl)-2-[(2E)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135707046
N-(4-chlorophenyl)-2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 136877634
N-(4-bromophenyl)-2-[(2Z)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135897948
N-(2,3-dimethylphenyl)-2-[2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135521236
2-[(2Z,5R)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 136747832
(2E)-2-[(E)-furan-2-ylmethylidenehydrazinylidene]-5-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 135815216
(2E)-5-ethyl-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one;2-[(2E)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135707041
4-[[2-[(2E,5R)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135659655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (CID 135816842) is (2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is C[C@H](NC(=O)C[C@H]1S/C(=N/N=Cc2ccco2)NC1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The InChIKey is QCJKXMUQFJCAJK-IONNQARKSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-7(12(20)21)15-10(18)5-9-11(19)16-13(23-9)17-14-6-8-3-2-4-22-8/h2-4,6-7,9H,5H2,1H3,(H,15,18)(H,20,21)(H,16,17,19)/t7-,9+/m0/s1.
What are the key properties of (2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
(2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid has a molecular weight of 338.35 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2E,5R)-2-(furan-2-ylmethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 135816842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).