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

C25H22N4O3S4 — CID 6531606

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

N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide (PubChem CID 6531606) has the molecular formula C25H22N4O3S4 and a molecular weight of 554.74 g/mol. Its IUPAC name is N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide.

Molecular Properties

• Compound Name: N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
• PubChem CID: 6531606
• Molecular Formula: C25H22N4O3S4
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.06
• IUPAC Name: N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
• SMILES: O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)CSc1nc2ccccc2s1
• InChI: InChI=1S/C25H22N4O3S4/c30-21(27-28-22(31)16-34-24-26-18-11-4-5-12-19(18)35-24)14-7-15-29-23(32)20(36-25(29)33)13-6-10-17-8-2-1-3-9-17/h1-6,8-13H,7,14-16H2,(H,27,30)(H,28,31)/b10-6+,20-13-
• InChIKey: YUHTYFBWZFOTAD-OJZYNGEUSA-N
• XLogP: 4.77
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	4.77
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-benzothiazol-2-ylsulfanyl)acetyl]-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide?

The IUPAC name of N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide (CID 6531606) is N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide.

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

The canonical SMILES for N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide is O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NNC(=O)CSc1nc2ccccc2s1.

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

The InChIKey is YUHTYFBWZFOTAD-OJZYNGEUSA-N. The full InChI is InChI=1S/C25H22N4O3S4/c30-21(27-28-22(31)16-34-24-26-18-11-4-5-12-19(18)35-24)14-7-15-29-23(32)20(36-25(29)33)13-6-10-17-8-2-1-3-9-17/h1-6,8-13H,7,14-16H2,(H,27,30)(H,28,31)/b10-6+,20-13-.

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

N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide has a molecular weight of 554.74 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide is sourced from PubChem (CID 6531606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).