2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid

C14H13N3O3S — CID 136927775

IUPAC2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N\N=C/C=C/c2ccccc2)NC1=O
InChIInChI=1S/C14H13N3O3S/c18-12(19)9-11-13(20)16-14(21-11)17-15-8-4-7-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,18,19)(H,16,17,20)/b7-4+,15-8-
InChIKeyMDTSDNQPTIRIRQ-GVEAZFNLSA-N
MW303.34 g/mol
LogP1.75
Rot. Bonds5

About 2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 136927775) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
PubChem CID136927775
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1S/C(=N\N=C/C=C/c2ccccc2)NC1=O
InChIInChI=1S/C14H13N3O3S/c18-12(19)9-11-13(20)16-14(21-11)17-15-8-4-7-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,18,19)(H,16,17,20)/b7-4+,15-8-
InChIKeyMDTSDNQPTIRIRQ-GVEAZFNLSA-N
XLogP1.75
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid (CID 136927775) is 2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1S/C(=N\N=C/C=C/c2ccccc2)NC1=O.
What is the InChIKey of 2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is MDTSDNQPTIRIRQ-GVEAZFNLSA-N. The full InChI is InChI=1S/C14H13N3O3S/c18-12(19)9-11-13(20)16-14(21-11)17-15-8-4-7-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,18,19)(H,16,17,20)/b7-4+,15-8-.
What are the key properties of 2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 303.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 136927775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).