4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

C21H11Cl3N2O3S — CID 137124326

About 4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137124326) has the molecular formula C21H11Cl3N2O3S and a molecular weight of 477.76 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
• PubChem CID: 137124326
• Molecular Formula: C21H11Cl3N2O3S
• Molecular Weight: 477.76 g/mol
• Exact Mass: 475.96
• IUPAC Name: 4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
• SMILES: O=C1N/C(=N\C(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C21H11Cl3N2O3S/c22-12-6-4-11(5-7-12)19(27)25-21-26-20(28)17(30-21)10-13-8-9-16(29-13)14-2-1-3-15(23)18(14)24/h1-10H,(H,25,26,27,28)/b17-10-
• InChIKey: XXFAWZUOGCMMDC-YVLHZVERSA-N
• XLogP: 6.31
• TPSA: 71.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.76
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The IUPAC name of 4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (CID 137124326) is 4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

What is the SMILES notation for 4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The canonical SMILES for 4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is O=C1N/C(=N\C(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1.

What is the InChIKey of 4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

The InChIKey is XXFAWZUOGCMMDC-YVLHZVERSA-N. The full InChI is InChI=1S/C21H11Cl3N2O3S/c22-12-6-4-11(5-7-12)19(27)25-21-26-20(28)17(30-21)10-13-8-9-16(29-13)14-2-1-3-15(23)18(14)24/h1-10H,(H,25,26,27,28)/b17-10-.

What are the key properties of 4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?

4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 477.76 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137124326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).