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

C15H13N3O4S — CID 136918321

IUPAC2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N\N=C1\NC(=O)[C@@H](CC(=O)O)S1)c1cc2ccccc2o1
InChIInChI=1S/C15H13N3O4S/c1-8(11-6-9-4-2-3-5-10(9)22-11)17-18-15-16-14(21)12(23-15)7-13(19)20/h2-6,12H,7H2,1H3,(H,19,20)(H,16,18,21)/b17-8+/t12-/m1/s1
InChIKeyVUPQMUPQHFVPQF-VQGSWFTOSA-N
MW331.35 g/mol
LogP2.22
Rot. Bonds4

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

2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 136918321) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID136918321
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESC/C(=N\N=C1\NC(=O)[C@@H](CC(=O)O)S1)c1cc2ccccc2o1
InChIInChI=1S/C15H13N3O4S/c1-8(11-6-9-4-2-3-5-10(9)22-11)17-18-15-16-14(21)12(23-15)7-13(19)20/h2-6,12H,7H2,1H3,(H,19,20)(H,16,18,21)/b17-8+/t12-/m1/s1
InChIKeyVUPQMUPQHFVPQF-VQGSWFTOSA-N
XLogP2.22
TPSA104.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5S)-2-(1-naphthalen-1-ylethylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137195614
2-[(2Z)-2-[(E)-1-(4-ethylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135531551
2-[(2Z,5S)-4-oxo-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
CID 135831025
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-[(2E,5S)-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135845629
2-[(2E)-2-[(Z)-1-(2,4-dihydroxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135589085
2-[(5R)-2-[1-(3-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 137231528
2-[(2Z,5R)-2-[(E)-1-(4-ethoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136714328
N-ethyl-2-[(5R)-4-oxo-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 137085060
2-[(2Z,5S)-2-[(Z)-1-(4-cyclohexylphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135883752
N-(3-acetylphenyl)-2-[(2Z)-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetamide
CID 135426361

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 136918321) is 2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)O)S1)c1cc2ccccc2o1.
What is the InChIKey of 2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is VUPQMUPQHFVPQF-VQGSWFTOSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-8(11-6-9-4-2-3-5-10(9)22-11)17-18-15-16-14(21)12(23-15)7-13(19)20/h2-6,12H,7H2,1H3,(H,19,20)(H,16,18,21)/b17-8+/t12-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 331.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-2-[(E)-1-(1-benzofuran-2-yl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 136918321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).