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

C27H20N2O3S — CID 16633477

IUPACethyl 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
InChIInChI=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-
InChIKeyMFXYIQZHPGZIKD-HSIVCTKQSA-N
MW452.54 g/mol
LogP6.23
Rot. Bonds4

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 Nameethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
PubChem CID16633477
Molecular FormulaC27H20N2O3S
Molecular Weight452.54 g/mol
Exact Mass452.12
IUPAC Nameethyl 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
InChIInChI=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-
InChIKeyMFXYIQZHPGZIKD-HSIVCTKQSA-N
XLogP6.23
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).