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

C27H19Cl2N3O4S — CID 4764864

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

methyl 4-[[5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4764864) has the molecular formula C27H19Cl2N3O4S and a molecular weight of 552.44 g/mol. Its IUPAC name is methyl 4-[[5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4764864
• Molecular Formula: C27H19Cl2N3O4S
• Molecular Weight: 552.44 g/mol
• Exact Mass: 551.05
• IUPAC Name: methyl 4-[[5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: COC(=O)c1ccc(/N=C2/SC(=Cc3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C27H19Cl2N3O4S/c1-32-25(33)23(37-27(32)31-20-9-7-17(8-10-20)26(34)35-2)13-16-11-21(28)24(22(29)12-16)36-15-19-6-4-3-5-18(19)14-30/h3-13H,15H2,1-2H3/b23-13?,31-27+
• InChIKey: ANCJHNCAOOQUTG-WMJAQWAJSA-N
• XLogP: 6.46
• TPSA: 91.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.44
LogP ≤ 5	6.46
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-[[5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4764864) is methyl 4-[[5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 4-[[5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is COC(=O)c1ccc(/N=C2/SC(=Cc3cc(Cl)c(OCc4ccccc4C#N)c(Cl)c3)C(=O)N2C)cc1.

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

The InChIKey is ANCJHNCAOOQUTG-WMJAQWAJSA-N. The full InChI is InChI=1S/C27H19Cl2N3O4S/c1-32-25(33)23(37-27(32)31-20-9-7-17(8-10-20)26(34)35-2)13-16-11-21(28)24(22(29)12-16)36-15-19-6-4-3-5-18(19)14-30/h3-13H,15H2,1-2H3/b23-13?,31-27+.

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

methyl 4-[[5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 552.44 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4764864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).