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

C30H27N3O5S — CID 4995119

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

methyl 3-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4995119) has the molecular formula C30H27N3O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is methyl 3-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4995119
• Molecular Formula: C30H27N3O5S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.17
• IUPAC Name: methyl 3-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOc1cc(C=C2S/C(=N\c3cccc(C(=O)OC)c3)N(CC)C2=O)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C30H27N3O5S/c1-4-33-28(34)27(39-30(33)32-24-12-8-11-21(17-24)29(35)36-3)16-20-13-14-25(26(15-20)37-5-2)38-19-23-10-7-6-9-22(23)18-31/h6-17H,4-5,19H2,1-3H3/b27-16?,32-30-
• InChIKey: GNPKBOFXLUPLLS-DYPJRGJHSA-N
• XLogP: 5.95
• TPSA: 101.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 3-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 3-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4995119) is methyl 3-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 3-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOc1cc(C=C2S/C(=N\c3cccc(C(=O)OC)c3)N(CC)C2=O)ccc1OCc1ccccc1C#N.

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

The InChIKey is GNPKBOFXLUPLLS-DYPJRGJHSA-N. The full InChI is InChI=1S/C30H27N3O5S/c1-4-33-28(34)27(39-30(33)32-24-12-8-11-21(17-24)29(35)36-3)16-20-13-14-25(26(15-20)37-5-2)38-19-23-10-7-6-9-22(23)18-31/h6-17H,4-5,19H2,1-3H3/b27-16?,32-30-.

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

methyl 3-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 541.63 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4995119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).