3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C23H15BrN2O3S — CID 18846546

About 3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846546) has the molecular formula C23H15BrN2O3S and a molecular weight of 479.36 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 18846546
• Molecular Formula: C23H15BrN2O3S
• Molecular Weight: 479.36 g/mol
• Exact Mass: 478.00
• IUPAC Name: 3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: O=C(O)c1cccc(/N=C2\S/C(=C\c3ccc(Br)cc3)C(=O)N2c2ccccc2)c1
• InChI: InChI=1S/C23H15BrN2O3S/c24-17-11-9-15(10-12-17)13-20-21(27)26(19-7-2-1-3-8-19)23(30-20)25-18-6-4-5-16(14-18)22(28)29/h1-14H,(H,28,29)/b20-13-,25-23-
• InChIKey: BOVUCAIERKPBKP-VDJWSQCXSA-N
• XLogP: 5.96
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.36
LogP ≤ 5	5.96
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 3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846546) is 3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C(O)c1cccc(/N=C2\S/C(=C\c3ccc(Br)cc3)C(=O)N2c2ccccc2)c1.

What is the InChIKey of 3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is BOVUCAIERKPBKP-VDJWSQCXSA-N. The full InChI is InChI=1S/C23H15BrN2O3S/c24-17-11-9-15(10-12-17)13-20-21(27)26(19-7-2-1-3-8-19)23(30-20)25-18-6-4-5-16(14-18)22(28)29/h1-14H,(H,28,29)/b20-13-,25-23-.

What are the key properties of 3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 479.36 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).