N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide

C21H15Cl4N3O4S2 — CID 2855920

About N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide

N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide (PubChem CID 2855920) has the molecular formula C21H15Cl4N3O4S2 and a molecular weight of 579.31 g/mol. Its IUPAC name is N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide.

Molecular Properties

• Compound Name: N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
• PubChem CID: 2855920
• Molecular Formula: C21H15Cl4N3O4S2
• Molecular Weight: 579.31 g/mol
• Exact Mass: 576.93
• IUPAC Name: N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide
• SMILES: O=C(CCN1C(=O)C(=Cc2ccc(Cl)cc2Cl)SC1=S)NNC(=O)COc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H15Cl4N3O4S2/c22-12-2-1-11(14(24)8-12)7-17-20(31)28(21(33)34-17)6-5-18(29)26-27-19(30)10-32-16-4-3-13(23)9-15(16)25/h1-4,7-9H,5-6,10H2,(H,26,29)(H,27,30)
• InChIKey: JDUJNDUJAFNCOD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.31
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide?

The IUPAC name of N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide (CID 2855920) is N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide.

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

The canonical SMILES for N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide is O=C(CCN1C(=O)C(=Cc2ccc(Cl)cc2Cl)SC1=S)NNC(=O)COc1ccc(Cl)cc1Cl.

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

The InChIKey is JDUJNDUJAFNCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl4N3O4S2/c22-12-2-1-11(14(24)8-12)7-17-20(31)28(21(33)34-17)6-5-18(29)26-27-19(30)10-32-16-4-3-13(23)9-15(16)25/h1-4,7-9H,5-6,10H2,(H,26,29)(H,27,30).

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

N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide has a molecular weight of 579.31 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(2,4-dichlorophenoxy)acetyl]-3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanehydrazide is sourced from PubChem (CID 2855920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).