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

C23H14BrClN2O3S — CID 137044112

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

[4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate (PubChem CID 137044112) has the molecular formula C23H14BrClN2O3S and a molecular weight of 513.80 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate
• PubChem CID: 137044112
• Molecular Formula: C23H14BrClN2O3S
• Molecular Weight: 513.80 g/mol
• Exact Mass: 511.96
• IUPAC Name: [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate
• SMILES: O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(OC(=O)c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C23H14BrClN2O3S/c24-16-6-8-18(9-7-16)26-23-27-21(28)20(31-23)12-14-4-10-19(11-5-14)30-22(29)15-2-1-3-17(25)13-15/h1-13H,(H,26,27,28)/b20-12-
• InChIKey: LUBWGBBFCMQKAV-NDENLUEZSA-N
• XLogP: 6.21
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.80
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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] 3-chlorobenzoate?

The IUPAC name of [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate (CID 137044112) is [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate.

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

The canonical SMILES for [4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate is O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(OC(=O)c2cccc(Cl)c2)cc1.

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

The InChIKey is LUBWGBBFCMQKAV-NDENLUEZSA-N. The full InChI is InChI=1S/C23H14BrClN2O3S/c24-16-6-8-18(9-7-16)26-23-27-21(28)20(31-23)12-14-4-10-19(11-5-14)30-22(29)15-2-1-3-17(25)13-15/h1-13H,(H,26,27,28)/b20-12-.

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

[4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate has a molecular weight of 513.80 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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] 3-chlorobenzoate is sourced from PubChem (CID 137044112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).