2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C15H17N3O3S — CID 135531551

IUPAC2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C15H17N3O3S/c1-3-10-4-6-11(7-5-10)9(2)17-18-15-16-14(21)12(22-15)8-13(19)20/h4-7,12H,3,8H2,1-2H3,(H,19,20)(H,16,18,21)/b17-9+
InChIKeyVXRHZRFQPWQDJW-RQZCQDPDSA-N
MW319.39 g/mol
LogP2.04
Rot. Bonds5

About 2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135531551) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135531551
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCCc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C15H17N3O3S/c1-3-10-4-6-11(7-5-10)9(2)17-18-15-16-14(21)12(22-15)8-13(19)20/h4-7,12H,3,8H2,1-2H3,(H,19,20)(H,16,18,21)/b17-9+
InChIKeyVXRHZRFQPWQDJW-RQZCQDPDSA-N
XLogP2.04
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135845629
2-[(2Z)-2-[(E)-1-(4-hydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135897268
2-[(2E)-2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135753305
2-[(2Z,5R)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136714328
2-[2-[1-[4-(4-ethoxy-4-oxobutyl)phenyl]ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136914450
2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135883752
2-[(2Z,5S)-2-[(E)-1-naphthalen-2-ylethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136799722
N-ethyl-2-[4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 172942517
2-[(2E)-2-[(Z)-1-(furan-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137249079
N-ethyl-2-[(5R)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 137085060
2-[(2Z,5S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135831025
2-[(2E,5R)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 136831671

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135531551) is 2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CCc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is VXRHZRFQPWQDJW-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-3-10-4-6-11(7-5-10)9(2)17-18-15-16-14(21)12(22-15)8-13(19)20/h4-7,12H,3,8H2,1-2H3,(H,19,20)(H,16,18,21)/b17-9+.
What are the key properties of 2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 319.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135531551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).