N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide

C24H20N4O4S3 — CID 6531577

About N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide (PubChem CID 6531577) has the molecular formula C24H20N4O4S3 and a molecular weight of 524.65 g/mol. Its IUPAC name is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide.

Molecular Properties

• Compound Name: N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
• PubChem CID: 6531577
• Molecular Formula: C24H20N4O4S3
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.06
• IUPAC Name: N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
• SMILES: O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)CSc1nc2ccccc2o1
• InChI: InChI=1S/C24H20N4O4S3/c29-20(26-27-21(30)15-34-23-25-17-10-4-5-11-18(17)32-23)13-14-28-22(31)19(35-24(28)33)12-6-9-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,26,29)(H,27,30)/b9-6+,19-12-
• InChIKey: VJZLQJVGISZOQF-MUFYDRSQSA-N
• XLogP: 3.91
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide?

The IUPAC name of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide (CID 6531577) is N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide.

What is the SMILES notation for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide?

The canonical SMILES for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide is O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)CSc1nc2ccccc2o1.

What is the InChIKey of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide?

The InChIKey is VJZLQJVGISZOQF-MUFYDRSQSA-N. The full InChI is InChI=1S/C24H20N4O4S3/c29-20(26-27-21(30)15-34-23-25-17-10-4-5-11-18(17)32-23)13-14-28-22(31)19(35-24(28)33)12-6-9-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,26,29)(H,27,30)/b9-6+,19-12-.

What are the key properties of N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide?

N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide has a molecular weight of 524.65 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide is sourced from PubChem (CID 6531577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).