[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate

C24H17BrN2O4S — CID 137044423

About [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate

[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 137044423) has the molecular formula C24H17BrN2O4S and a molecular weight of 509.38 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate
• PubChem CID: 137044423
• Molecular Formula: C24H17BrN2O4S
• Molecular Weight: 509.38 g/mol
• Exact Mass: 508.01
• IUPAC Name: [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate
• SMILES: COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(Br)cc4)cc3)S2)cc1
• InChI: InChI=1S/C24H17BrN2O4S/c1-30-19-12-8-18(9-13-19)26-24-27-22(28)21(32-24)14-15-2-10-20(11-3-15)31-23(29)16-4-6-17(25)7-5-16/h2-14H,1H3,(H,26,27,28)/b21-14-
• InChIKey: ZIJSZZYYJSDACE-STZFKDTASA-N
• XLogP: 5.57
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.38
LogP ≤ 5	5.57
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-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate?

The IUPAC name of [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate (CID 137044423) is [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate.

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

The canonical SMILES for [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate is COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC(=O)c4ccc(Br)cc4)cc3)S2)cc1.

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

The InChIKey is ZIJSZZYYJSDACE-STZFKDTASA-N. The full InChI is InChI=1S/C24H17BrN2O4S/c1-30-19-12-8-18(9-13-19)26-24-27-22(28)21(32-24)14-15-2-10-20(11-3-15)31-23(29)16-4-6-17(25)7-5-16/h2-14H,1H3,(H,26,27,28)/b21-14-.

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

[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 509.38 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 137044423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).