[4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate

C21H13BrN2O4S — CID 137020065

About [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate

[4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate (PubChem CID 137020065) has the molecular formula C21H13BrN2O4S and a molecular weight of 469.32 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate
• PubChem CID: 137020065
• Molecular Formula: C21H13BrN2O4S
• Molecular Weight: 469.32 g/mol
• Exact Mass: 467.98
• IUPAC Name: [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate
• SMILES: O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(OC(=O)c2ccco2)cc1
• InChI: InChI=1S/C21H13BrN2O4S/c22-14-5-7-15(8-6-14)23-21-24-19(25)18(29-21)12-13-3-9-16(10-4-13)28-20(26)17-2-1-11-27-17/h1-12H,(H,23,24,25)/b18-12-
• InChIKey: KIVWBKFPFLOJGP-PDGQHHTCSA-N
• XLogP: 5.15
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.32
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate?

The IUPAC name of [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate (CID 137020065) is [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate.

What is the SMILES notation for [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate?

The canonical SMILES for [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate is O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(OC(=O)c2ccco2)cc1.

What is the InChIKey of [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate?

The InChIKey is KIVWBKFPFLOJGP-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H13BrN2O4S/c22-14-5-7-15(8-6-14)23-21-24-19(25)18(29-21)12-13-3-9-16(10-4-13)28-20(26)17-2-1-11-27-17/h1-12H,(H,23,24,25)/b18-12-.

What are the key properties of [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate?

[4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate has a molecular weight of 469.32 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 137020065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).