ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C27H23ClN2O4S — CID 6532197

About ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 6532197) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol. Its IUPAC name is ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 6532197
• Molecular Formula: C27H23ClN2O4S
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.11
• IUPAC Name: ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccccc3OCc3ccc(Cl)cc3)C(=O)N2C)cc1
• InChI: InChI=1S/C27H23ClN2O4S/c1-3-33-26(32)19-10-14-22(15-11-19)29-27-30(2)25(31)24(35-27)16-20-6-4-5-7-23(20)34-17-18-8-12-21(28)13-9-18/h4-16H,3,17H2,1-2H3/b24-16-,29-27+
• InChIKey: PDXHUNZLDNMAFG-OLCXPRTASA-N
• XLogP: 6.33
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 6532197) is ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccccc3OCc3ccc(Cl)cc3)C(=O)N2C)cc1.

What is the InChIKey of ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is PDXHUNZLDNMAFG-OLCXPRTASA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c1-3-33-26(32)19-10-14-22(15-11-19)29-27-30(2)25(31)24(35-27)16-20-6-4-5-7-23(20)34-17-18-8-12-21(28)13-9-18/h4-16H,3,17H2,1-2H3/b24-16-,29-27+.

What are the key properties of ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 507.01 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 6532197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).