ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate

C27H20N2O3S — CID 16633477

About ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate

ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate (PubChem CID 16633477) has the molecular formula C27H20N2O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
• PubChem CID: 16633477
• Molecular Formula: C27H20N2O3S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.12
• IUPAC Name: ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
• SMILES: [H]/N=C1\S/C(=C\c2c3ccccc3cc3ccccc23)C(=O)N1c1ccc(C(=O)OCC)cc1
• InChI: InChI=1S/C27H20N2O3S/c1-2-32-26(31)17-11-13-20(14-12-17)29-25(30)24(33-27(29)28)16-23-21-9-5-3-7-18(21)15-19-8-4-6-10-22(19)23/h3-16,28H,2H2,1H3/b24-16-,28-27-
• InChIKey: MFXYIQZHPGZIKD-HSIVCTKQSA-N
• XLogP: 6.23
• TPSA: 70.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	6.23
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?

The IUPAC name of ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate (CID 16633477) is ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate.

What is the SMILES notation for ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?

The canonical SMILES for ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate is [H]/N=C1\S/C(=C\c2c3ccccc3cc3ccccc23)C(=O)N1c1ccc(C(=O)OCC)cc1.

What is the InChIKey of ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?

The InChIKey is MFXYIQZHPGZIKD-HSIVCTKQSA-N. The full InChI is InChI=1S/C27H20N2O3S/c1-2-32-26(31)17-11-13-20(14-12-17)29-25(30)24(33-27(29)28)16-23-21-9-5-3-7-18(21)15-19-8-4-6-10-22(19)23/h3-16,28H,2H2,1H3/b24-16-,28-27-.

What are the key properties of ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?

ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 452.54 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 16633477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).