3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid

C17H18N4O4S — CID 135759941

IUPAC3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CC1S/C(=N/N=CC=Cc2ccccc2)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)
InChIKeyRHFIQFYSCHARNQ-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.25
Rot. Bonds8

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

3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (PubChem CID 135759941) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
PubChem CID135759941
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)CC1S/C(=N/N=CC=Cc2ccccc2)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)
InChIKeyRHFIQFYSCHARNQ-UHFFFAOYSA-N
XLogP1.25
TPSA120.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2Z,5S)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]propanoate
CID 135851589
2-[[2-[2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
CID 135435276
2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135521421
2-[(2E,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136829914
2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
CID 135744312
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
3-[[2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid
CID 135847123
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-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid (CID 135759941) is 3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)CC1S/C(=N/N=CC=Cc2ccccc2)NC1=O.
What is the InChIKey of 3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
The InChIKey is RHFIQFYSCHARNQ-UHFFFAOYSA-N. 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).
What are the key properties of 3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid?
3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid has a molecular weight of 374.42 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2E)-2-(cinnamylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 135759941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).