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

C28H20N2O4S — CID 137069698

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

[2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate (PubChem CID 137069698) has the molecular formula C28H20N2O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is [2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate
• PubChem CID: 137069698
• Molecular Formula: C28H20N2O4S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.11
• IUPAC Name: [2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate
• SMILES: COc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OC(=O)c3cccc4ccccc34)S2)cc1
• InChI: InChI=1S/C28H20N2O4S/c1-33-21-15-13-20(14-16-21)29-28-30-26(31)25(35-28)17-19-8-3-5-12-24(19)34-27(32)23-11-6-9-18-7-2-4-10-22(18)23/h2-17H,1H3,(H,29,30,31)/b25-17-
• InChIKey: OGMUAQOMKXKVEV-UQQQWYQISA-N
• XLogP: 5.96
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	5.96
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 [2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate?

The IUPAC name of [2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate (CID 137069698) is [2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate.

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

The canonical SMILES for [2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate is COc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3OC(=O)c3cccc4ccccc34)S2)cc1.

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

The InChIKey is OGMUAQOMKXKVEV-UQQQWYQISA-N. The full InChI is InChI=1S/C28H20N2O4S/c1-33-21-15-13-20(14-16-21)29-28-30-26(31)25(35-28)17-19-8-3-5-12-24(19)34-27(32)23-11-6-9-18-7-2-4-10-22(18)23/h2-17H,1H3,(H,29,30,31)/b25-17-.

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

[2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 480.55 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 137069698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).