3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide

C21H21N3O4S2 — CID 78223170

About 3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide

3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide (PubChem CID 78223170) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide.

Molecular Properties

• Compound Name: 3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide
• PubChem CID: 78223170
• Molecular Formula: C21H21N3O4S2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.10
• IUPAC Name: 3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide
• SMILES: COc1ccc(C=C2SC(=S)N(CCC(=O)NNc3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C21H21N3O4S2/c1-27-16-9-8-14(12-17(16)28-2)13-18-20(26)24(21(29)30-18)11-10-19(25)23-22-15-6-4-3-5-7-15/h3-9,12-13,22H,10-11H2,1-2H3,(H,23,25)
• InChIKey: XQOWNZCHIXYFQH-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide?

The IUPAC name of 3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide (CID 78223170) is 3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide.

What is the SMILES notation for 3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide?

The canonical SMILES for 3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide is COc1ccc(C=C2SC(=S)N(CCC(=O)NNc3ccccc3)C2=O)cc1OC.

What is the InChIKey of 3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide?

The InChIKey is XQOWNZCHIXYFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-27-16-9-8-14(12-17(16)28-2)13-18-20(26)24(21(29)30-18)11-10-19(25)23-22-15-6-4-3-5-7-15/h3-9,12-13,22H,10-11H2,1-2H3,(H,23,25).

What are the key properties of 3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide?

3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide has a molecular weight of 443.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylpropanehydrazide is sourced from PubChem (CID 78223170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).