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

C32H27BrN4O4S — CID 19246766

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

2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 19246766) has the molecular formula C32H27BrN4O4S and a molecular weight of 643.56 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 19246766
• Molecular Formula: C32H27BrN4O4S
• Molecular Weight: 643.56 g/mol
• Exact Mass: 642.09
• IUPAC Name: 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2\S/C(=N/N=C\c3ccccc3C)N(Cc3ccco3)C2=O)cc1
• InChI: InChI=1S/C32H27BrN4O4S/c1-21-9-12-26(13-10-21)35-30(38)20-41-28-14-11-25(33)16-24(28)17-29-31(39)37(19-27-8-5-15-40-27)32(42-29)36-34-18-23-7-4-3-6-22(23)2/h3-18H,19-20H2,1-2H3,(H,35,38)/b29-17-,34-18-,36-32+
• InChIKey: KGWQJWQKDAHZPO-OWZRXILBSA-N
• XLogP: 7.18
• TPSA: 96.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.56
LogP ≤ 5	7.18
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-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 19246766) is 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2\S/C(=N/N=C\c3ccccc3C)N(Cc3ccco3)C2=O)cc1.

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

The InChIKey is KGWQJWQKDAHZPO-OWZRXILBSA-N. The full InChI is InChI=1S/C32H27BrN4O4S/c1-21-9-12-26(13-10-21)35-30(38)20-41-28-14-11-25(33)16-24(28)17-29-31(39)37(19-27-8-5-15-40-27)32(42-29)36-34-18-23-7-4-3-6-22(23)2/h3-18H,19-20H2,1-2H3,(H,35,38)/b29-17-,34-18-,36-32+.

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

2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 643.56 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 19246766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).