2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

C19H16N4O4S — CID 135470633

IUPAC2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESO=C(CC1S/C(=N/N=C/c2ccc3c(c2)OCO3)NC1=O)Nc1ccccc1
InChIInChI=1S/C19H16N4O4S/c24-17(21-13-4-2-1-3-5-13)9-16-18(25)22-19(28-16)23-20-10-12-6-7-14-15(8-12)27-11-26-14/h1-8,10,16H,9,11H2,(H,21,24)(H,22,23,25)/b20-10+
InChIKeyOLKCMBPSPDEYQB-KEBDBYFISA-N
MW396.43 g/mol
LogP2.37
Rot. Bonds5

About 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide

2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (PubChem CID 135470633) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
PubChem CID135470633
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
SMILESO=C(CC1S/C(=N/N=C/c2ccc3c(c2)OCO3)NC1=O)Nc1ccccc1
InChIInChI=1S/C19H16N4O4S/c24-17(21-13-4-2-1-3-5-13)9-16-18(25)22-19(28-16)23-20-10-12-6-7-14-15(8-12)27-11-26-14/h1-8,10,16H,9,11H2,(H,21,24)(H,22,23,25)/b20-10+
InChIKeyOLKCMBPSPDEYQB-KEBDBYFISA-N
XLogP2.37
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The IUPAC name of 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide (CID 135470633) is 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is O=C(CC1S/C(=N/N=C/c2ccc3c(c2)OCO3)NC1=O)Nc1ccccc1.
What is the InChIKey of 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
The InChIKey is OLKCMBPSPDEYQB-KEBDBYFISA-N. The full InChI is InChI=1S/C19H16N4O4S/c24-17(21-13-4-2-1-3-5-13)9-16-18(25)22-19(28-16)23-20-10-12-6-7-14-15(8-12)27-11-26-14/h1-8,10,16H,9,11H2,(H,21,24)(H,22,23,25)/b20-10+.
What are the key properties of 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide?
2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide has a molecular weight of 396.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 135470633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).