methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C25H21N3O6S — CID 126163262

About methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 126163262) has the molecular formula C25H21N3O6S and a molecular weight of 491.53 g/mol. Its IUPAC name is methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 126163262
• Molecular Formula: C25H21N3O6S
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.12
• IUPAC Name: methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)S/C1=N\c1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C25H21N3O6S/c1-4-27-23(29)22(35-25(27)26-17-10-8-16(9-11-17)24(30)33-3)14-18-12-13-21(34-18)19-6-5-7-20(15(19)2)28(31)32/h5-14H,4H2,1-3H3/b22-14+,26-25-
• InChIKey: VCIYLLCZFWYBSL-IKMQVZDESA-N
• XLogP: 5.57
• TPSA: 115.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	5.57
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 126163262) is methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)S/C1=N\c1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is VCIYLLCZFWYBSL-IKMQVZDESA-N. The full InChI is InChI=1S/C25H21N3O6S/c1-4-27-23(29)22(35-25(27)26-17-10-8-16(9-11-17)24(30)33-3)14-18-12-13-21(34-18)19-6-5-7-20(15(19)2)28(31)32/h5-14H,4H2,1-3H3/b22-14+,26-25-.

What are the key properties of methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 491.53 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5E)-3-ethyl-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 126163262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).