N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide

C23H20Cl3N3O5S — CID 3399472

About N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide

N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 3399472) has the molecular formula C23H20Cl3N3O5S and a molecular weight of 556.86 g/mol. Its IUPAC name is N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
• PubChem CID: 3399472
• Molecular Formula: C23H20Cl3N3O5S
• Molecular Weight: 556.86 g/mol
• Exact Mass: 555.02
• IUPAC Name: N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
• SMILES: C=CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C23H20Cl3N3O5S/c1-4-7-29-22(31)20(9-13-5-6-17(32-2)19(8-13)33-3)35-23(29)28-27-21(30)12-34-18-11-15(25)14(24)10-16(18)26/h4-6,8-11H,1,7,12H2,2-3H3,(H,27,30)
• InChIKey: YMEQWZSXAKLTDG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.86
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide?

The IUPAC name of N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide (CID 3399472) is N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide.

What is the SMILES notation for N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide?

The canonical SMILES for N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide is C=CCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)SC1=NNC(=O)COc1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide?

The InChIKey is YMEQWZSXAKLTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N3O5S/c1-4-7-29-22(31)20(9-13-5-6-17(32-2)19(8-13)33-3)35-23(29)28-27-21(30)12-34-18-11-15(25)14(24)10-16(18)26/h4-6,8-11H,1,7,12H2,2-3H3,(H,27,30).

What are the key properties of N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide?

N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 556.86 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 3399472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).