ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate

C27H22Cl2N2O5S — CID 16633446

About ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate

ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate (PubChem CID 16633446) has the molecular formula C27H22Cl2N2O5S and a molecular weight of 557.46 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
• PubChem CID: 16633446
• Molecular Formula: C27H22Cl2N2O5S
• Molecular Weight: 557.46 g/mol
• Exact Mass: 556.06
• IUPAC Name: ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
• SMILES: [H]/N=C1\S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)N1c1ccc(C(=O)OCC)cc1
• InChI: InChI=1S/C27H22Cl2N2O5S/c1-3-35-26(33)17-6-9-20(10-7-17)31-25(32)24(37-27(31)30)13-16-4-11-22(23(12-16)34-2)36-15-18-5-8-19(28)14-21(18)29/h4-14,30H,3,15H2,1-2H3/b24-13-,30-27-
• InChIKey: HNDCCPDPSBPOMH-KSXLVSLHSA-N
• XLogP: 6.81
• TPSA: 88.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?

The IUPAC name of ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate (CID 16633446) is ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate.

What is the SMILES notation for ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?

The canonical SMILES for ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate is [H]/N=C1\S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)N1c1ccc(C(=O)OCC)cc1.

What is the InChIKey of ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?

The InChIKey is HNDCCPDPSBPOMH-KSXLVSLHSA-N. The full InChI is InChI=1S/C27H22Cl2N2O5S/c1-3-35-26(33)17-6-9-20(10-7-17)31-25(32)24(37-27(31)30)13-16-4-11-22(23(12-16)34-2)36-15-18-5-8-19(28)14-21(18)29/h4-14,30H,3,15H2,1-2H3/b24-13-,30-27-.

What are the key properties of ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?

ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 557.46 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 16633446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).