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

C15H16N4O4S — CID 135927116

IUPAC2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(=O)Nc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C15H16N4O4S/c1-8(10-3-5-11(6-4-10)16-9(2)20)18-19-15-17-14(23)12(24-15)7-13(21)22/h3-6,12H,7H2,1-2H3,(H,16,20)(H,21,22)(H,17,19,23)/b18-8+
InChIKeyIQPDIAZSTOJVFQ-QGMBQPNBSA-N
MW348.38 g/mol
LogP1.43
Rot. Bonds5

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

2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135927116) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135927116
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCC(=O)Nc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C15H16N4O4S/c1-8(10-3-5-11(6-4-10)16-9(2)20)18-19-15-17-14(23)12(24-15)7-13(21)22/h3-6,12H,7H2,1-2H3,(H,16,20)(H,21,22)(H,17,19,23)/b18-8+
InChIKeyIQPDIAZSTOJVFQ-QGMBQPNBSA-N
XLogP1.43
TPSA120.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.43
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135927116) is 2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CC(=O)Nc1ccc(/C(C)=N/N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is IQPDIAZSTOJVFQ-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-8(10-3-5-11(6-4-10)16-9(2)20)18-19-15-17-14(23)12(24-15)7-13(21)22/h3-6,12H,7H2,1-2H3,(H,16,20)(H,21,22)(H,17,19,23)/b18-8+.
What are the key properties of 2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 348.38 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-1-(4-acetamidophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135927116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).