3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate

C17H17N4O4S- — CID 135851589

IUPAC3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate
SMILESO=C([O-])CCNC(=O)C[C@@H]1S/C(=N\N=C/C=C/c2ccccc2)NC1=O
InChIInChI=1S/C17H18N4O4S/c22-14(18-10-8-15(23)24)11-13-16(25)20-17(26-13)21-19-9-4-7-12-5-2-1-3-6-12/h1-7,9,13H,8,10-11H2,(H,18,22)(H,23,24)(H,20,21,25)/p-1/b7-4+,19-9-/t13-/m0/s1
InChIKeyRHFIQFYSCHARNQ-ZVJCYUSASA-M
MW373.41 g/mol
LogP-0.08
Rot. Bonds8

About 3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate

3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate (PubChem CID 135851589) has the molecular formula C17H17N4O4S- and a molecular weight of 373.41 g/mol. Its IUPAC name is 3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Name3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate
PubChem CID135851589
Molecular FormulaC17H17N4O4S-
Molecular Weight373.41 g/mol
Exact Mass373.10
IUPAC Name3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate
SMILESO=C([O-])CCNC(=O)C[C@@H]1S/C(=N\N=C/C=C/c2ccccc2)NC1=O
InChIInChI=1S/C17H18N4O4S/c22-14(18-10-8-15(23)24)11-13-16(25)20-17(26-13)21-19-9-4-7-12-5-2-1-3-6-12/h1-7,9,13H,8,10-11H2,(H,18,22)(H,23,24)(H,20,21,25)/p-1/b7-4+,19-9-/t13-/m0/s1
InChIKeyRHFIQFYSCHARNQ-ZVJCYUSASA-M
XLogP-0.08
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', '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

3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135759941
2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135744312
2-[[2-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
CID 135435276
2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136829914
2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135521421
N-(4-nitrophenyl)-2-[(2Z)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 155553599
N-(4-chlorophenyl)-2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 136822684
2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 135588756
(2E)-5-phenacyl-2-[(Z)-[(Z)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-4-one
CID 135754176
N-(2-methylphenyl)-2-[(2E,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135852298
2-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-(3,4-dichlorophenyl)acetamide
CID 135512674
N-(3-chloro-4-methylphenyl)-2-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135526738

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate?
The IUPAC name of 3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate (CID 135851589) is 3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate.
What is the SMILES notation for 3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate?
The canonical SMILES for 3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate is O=C([O-])CCNC(=O)C[C@@H]1S/C(=N\N=C/C=C/c2ccccc2)NC1=O.
What is the InChIKey of 3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate?
The InChIKey is RHFIQFYSCHARNQ-ZVJCYUSASA-M. The full InChI is InChI=1S/C17H18N4O4S/c22-14(18-10-8-15(23)24)11-13-16(25)20-17(26-13)21-19-9-4-7-12-5-2-1-3-6-12/h1-7,9,13H,8,10-11H2,(H,18,22)(H,23,24)(H,20,21,25)/p-1/b7-4+,19-9-/t13-/m0/s1.
What are the key properties of 3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate?
3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate has a molecular weight of 373.41 g/mol, XLogP of -0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 135851589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).