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

C27H25ClN4O4S — CID 18836529

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

2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 18836529) has the molecular formula C27H25ClN4O4S and a molecular weight of 537.04 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 18836529
• Molecular Formula: C27H25ClN4O4S
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.13
• IUPAC Name: 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: C=CCN1C(=O)C(CC(=O)Nc2ccc(OCC)cc2)S/C1=N\N=C\c1ccc(-c2ccccc2Cl)o1
• InChI: InChI=1S/C27H25ClN4O4S/c1-3-15-32-26(34)24(16-25(33)30-18-9-11-19(12-10-18)35-4-2)37-27(32)31-29-17-20-13-14-23(36-20)21-7-5-6-8-22(21)28/h3,5-14,17,24H,1,4,15-16H2,2H3,(H,30,33)/b29-17+,31-27-
• InChIKey: MCWIDEPPMOSQCQ-JBDUAXINSA-N
• XLogP: 5.85
• TPSA: 96.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide (CID 18836529) is 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide is C=CCN1C(=O)C(CC(=O)Nc2ccc(OCC)cc2)S/C1=N\N=C\c1ccc(-c2ccccc2Cl)o1.

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

The InChIKey is MCWIDEPPMOSQCQ-JBDUAXINSA-N. The full InChI is InChI=1S/C27H25ClN4O4S/c1-3-15-32-26(34)24(16-25(33)30-18-9-11-19(12-10-18)35-4-2)37-27(32)31-29-17-20-13-14-23(36-20)21-7-5-6-8-22(21)28/h3,5-14,17,24H,1,4,15-16H2,2H3,(H,30,33)/b29-17+,31-27-.

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

2-[(2Z)-2-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylidenehydrazinylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 537.04 g/mol, XLogP of 5.85, 10 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]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 18836529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).