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

C24H17ClN2O4S — CID 137021490

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

[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate (PubChem CID 137021490) has the molecular formula C24H17ClN2O4S and a molecular weight of 464.93 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate
• PubChem CID: 137021490
• Molecular Formula: C24H17ClN2O4S
• Molecular Weight: 464.93 g/mol
• Exact Mass: 464.06
• IUPAC Name: [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate
• SMILES: COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC(=O)c4cccc(Cl)c4)cc3)S2)cc1
• InChI: InChI=1S/C24H17ClN2O4S/c1-30-19-11-7-18(8-12-19)26-24-27-22(28)21(32-24)13-15-5-9-20(10-6-15)31-23(29)16-3-2-4-17(25)14-16/h2-14H,1H3,(H,26,27,28)/b21-13-
• InChIKey: GAKFQFSSYQUWOI-BKUYFWCQSA-N
• XLogP: 5.46
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.93
LogP ≤ 5	5.46
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] 3-chlorobenzoate?

The IUPAC name of [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate (CID 137021490) is [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate.

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

The canonical SMILES for [4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate is COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC(=O)c4cccc(Cl)c4)cc3)S2)cc1.

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

The InChIKey is GAKFQFSSYQUWOI-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H17ClN2O4S/c1-30-19-11-7-18(8-12-19)26-24-27-22(28)21(32-24)13-15-5-9-20(10-6-15)31-23(29)16-3-2-4-17(25)14-16/h2-14H,1H3,(H,26,27,28)/b21-13-.

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

[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate has a molecular weight of 464.93 g/mol, XLogP of 5.46, 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] 3-chlorobenzoate is sourced from PubChem (CID 137021490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).