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

C21H15BrCl3N3O3S — CID 18804133

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

N-[(E)-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 18804133) has the molecular formula C21H15BrCl3N3O3S and a molecular weight of 575.70 g/mol. Its IUPAC name is N-[(E)-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
• PubChem CID: 18804133
• Molecular Formula: C21H15BrCl3N3O3S
• Molecular Weight: 575.70 g/mol
• Exact Mass: 572.91
• IUPAC Name: N-[(E)-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/NC(=O)COc1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C21H15BrCl3N3O3S/c1-2-7-28-20(30)18(8-12-3-5-13(22)6-4-12)32-21(28)27-26-19(29)11-31-17-10-15(24)14(23)9-16(17)25/h2-6,8-10H,1,7,11H2,(H,26,29)/b18-8-,27-21+
• InChIKey: XGIDPZDWGDSXHH-XKCJGCHYSA-N
• XLogP: 5.98
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(E)-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide?

The IUPAC name of N-[(E)-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide (CID 18804133) is N-[(E)-[(5Z)-5-[(4-bromophenyl)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-[(E)-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide?

The canonical SMILES for N-[(E)-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide is C=CCN1C(=O)/C(=C/c2ccc(Br)cc2)S/C1=N/NC(=O)COc1cc(Cl)c(Cl)cc1Cl.

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

The InChIKey is XGIDPZDWGDSXHH-XKCJGCHYSA-N. The full InChI is InChI=1S/C21H15BrCl3N3O3S/c1-2-7-28-20(30)18(8-12-3-5-13(22)6-4-12)32-21(28)27-26-19(29)11-31-17-10-15(24)14(23)9-16(17)25/h2-6,8-10H,1,7,11H2,(H,26,29)/b18-8-,27-21+.

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

N-[(E)-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 575.70 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 18804133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).