2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C31H25BrN4O4S — CID 19246582

About 2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 19246582) has the molecular formula C31H25BrN4O4S and a molecular weight of 629.54 g/mol. Its IUPAC name is 2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 19246582
• Molecular Formula: C31H25BrN4O4S
• Molecular Weight: 629.54 g/mol
• Exact Mass: 628.08
• IUPAC Name: 2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccccc2/C=C2\S/C(=N/N=C\c3ccc(Br)cc3)N(Cc3ccco3)C2=O)cc1
• InChI: InChI=1S/C31H25BrN4O4S/c1-21-8-14-25(15-9-21)34-29(37)20-40-27-7-3-2-5-23(27)17-28-30(38)36(19-26-6-4-16-39-26)31(41-28)35-33-18-22-10-12-24(32)13-11-22/h2-18H,19-20H2,1H3,(H,34,37)/b28-17-,33-18-,35-31+
• InChIKey: CMPPSNRIVTXKOL-VIMBVUJASA-N
• XLogP: 6.87
• TPSA: 96.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.54
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 19246582) is 2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccccc2/C=C2\S/C(=N/N=C\c3ccc(Br)cc3)N(Cc3ccco3)C2=O)cc1.

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

The InChIKey is CMPPSNRIVTXKOL-VIMBVUJASA-N. The full InChI is InChI=1S/C31H25BrN4O4S/c1-21-8-14-25(15-9-21)34-29(37)20-40-27-7-3-2-5-23(27)17-28-30(38)36(19-26-6-4-16-39-26)31(41-28)35-33-18-22-10-12-24(32)13-11-22/h2-18H,19-20H2,1H3,(H,34,37)/b28-17-,33-18-,35-31+.

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

2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 629.54 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 19246582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).