2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid

C20H19N3O3S — CID 4287861

IUPAC2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(=NN=C1SC(CC(=O)O)C(=O)N1c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H19N3O3S/c1-13-8-10-15(11-9-13)14(2)21-22-20-23(16-6-4-3-5-7-16)19(26)17(27-20)12-18(24)25/h3-11,17H,12H2,1-2H3,(H,24,25)
InChIKeyBVEKQTALLSFZOA-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.70
Rot. Bonds5

About 2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid

2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 4287861) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
PubChem CID4287861
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(=NN=C1SC(CC(=O)O)C(=O)N1c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C20H19N3O3S/c1-13-8-10-15(11-9-13)14(2)21-22-20-23(16-6-4-3-5-7-16)19(26)17(27-20)12-18(24)25/h3-11,17H,12H2,1-2H3,(H,24,25)
InChIKeyBVEKQTALLSFZOA-UHFFFAOYSA-N
XLogP3.70
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid (CID 4287861) is 2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid is CC(=NN=C1SC(CC(=O)O)C(=O)N1c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is BVEKQTALLSFZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13-8-10-15(11-9-13)14(2)21-22-20-23(16-6-4-3-5-7-16)19(26)17(27-20)12-18(24)25/h3-11,17H,12H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 381.46 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-methylphenyl)ethylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 4287861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).