2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

C28H23ClN4O4S — CID 18836454

About 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide

2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (PubChem CID 18836454) has the molecular formula C28H23ClN4O4S and a molecular weight of 547.04 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 18836454
• Molecular Formula: C28H23ClN4O4S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.11
• IUPAC Name: 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(-c4ccccc4Cl)o3)N(Cc3ccco3)C2=O)cc1
• InChI: InChI=1S/C28H23ClN4O4S/c1-18-8-10-19(11-9-18)31-26(34)15-25-27(35)33(17-21-5-4-14-36-21)28(38-25)32-30-16-20-12-13-24(37-20)22-6-2-3-7-23(22)29/h2-14,16,25H,15,17H2,1H3,(H,31,34)/b30-16+,32-28-
• InChIKey: WRKZUPAIKGJLSN-XKGWSJLNSA-N
• XLogP: 6.36
• TPSA: 100.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide (CID 18836454) is 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(-c4ccccc4Cl)o3)N(Cc3ccco3)C2=O)cc1.

What is the InChIKey of 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is WRKZUPAIKGJLSN-XKGWSJLNSA-N. The full InChI is InChI=1S/C28H23ClN4O4S/c1-18-8-10-19(11-9-18)31-26(34)15-25-27(35)33(17-21-5-4-14-36-21)28(38-25)32-30-16-20-12-13-24(37-20)22-6-2-3-7-23(22)29/h2-14,16,25H,15,17H2,1H3,(H,31,34)/b30-16+,32-28-.

What are the key properties of 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide?

2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 547.04 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 18836454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).