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

C14H12N3O3S- — CID 135744312

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

2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate (PubChem CID 135744312) has the molecular formula C14H12N3O3S- and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

• Compound Name: 2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
• PubChem CID: 135744312
• Molecular Formula: C14H12N3O3S-
• Molecular Weight: 302.34 g/mol
• Exact Mass: 302.06
• IUPAC Name: 2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
• SMILES: O=C([O-])C[C@H]1S/C(=N\N=C/C=C/c2ccccc2)NC1=O
• InChI: 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)/p-1/b7-4+,15-8-/t11-/m1/s1
• InChIKey: MDTSDNQPTIRIRQ-RGOYQDRGSA-M
• XLogP: 0.41
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.34
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate?

The IUPAC name of 2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate (CID 135744312) is 2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate.

What is the SMILES notation for 2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate?

The canonical SMILES for 2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate is O=C([O-])C[C@H]1S/C(=N\N=C/C=C/c2ccccc2)NC1=O.

What is the InChIKey of 2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate?

The InChIKey is MDTSDNQPTIRIRQ-RGOYQDRGSA-M. 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)/p-1/b7-4+,15-8-/t11-/m1/s1.

What are the key properties of 2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate?

2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate has a molecular weight of 302.34 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5R)-4-oxo-2-[(Z)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 135744312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).