methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C27H22Cl2N2O5S — CID 6208393

About methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 6208393) has the molecular formula C27H22Cl2N2O5S and a molecular weight of 557.46 g/mol. Its IUPAC name is methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 6208393
• Molecular Formula: C27H22Cl2N2O5S
• Molecular Weight: 557.46 g/mol
• Exact Mass: 556.06
• IUPAC Name: methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C27H22Cl2N2O5S/c1-31-25(32)24(37-27(31)30-20-9-6-17(7-10-20)26(33)35-3)13-16-4-11-22(23(12-16)34-2)36-15-18-5-8-19(28)14-21(18)29/h4-14H,15H2,1-3H3/b24-13+,30-27-
• InChIKey: BBLQOVUDGJJVHB-OEKAEFPPSA-N
• XLogP: 6.60
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.46
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
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 methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 6208393) is methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C(=O)N2C)cc1.

What is the InChIKey of methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

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

What are the key properties of methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 557.46 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 6208393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).