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

C30H24N4O3S — CID 4290128

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

ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4290128) has the molecular formula C30H24N4O3S and a molecular weight of 520.61 g/mol. Its IUPAC name is ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4290128
• Molecular Formula: C30H24N4O3S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.16
• IUPAC Name: ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2/SC(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)N2C)c1
• InChI: InChI=1S/C30H24N4O3S/c1-3-37-29(36)20-11-8-12-24(15-20)32-30-33(2)28(35)27(38-30)16-23-19-34(26-14-7-6-13-25(23)26)18-22-10-5-4-9-21(22)17-31/h4-16,19H,3,18H2,1-2H3/b27-16?,32-30+
• InChIKey: IDANLAJDDGQWPB-SNFJYIEESA-N
• XLogP: 5.97
• TPSA: 87.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.97
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 ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4290128) is ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2/SC(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)N2C)c1.

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

The InChIKey is IDANLAJDDGQWPB-SNFJYIEESA-N. The full InChI is InChI=1S/C30H24N4O3S/c1-3-37-29(36)20-11-8-12-24(15-20)32-30-33(2)28(35)27(38-30)16-23-19-34(26-14-7-6-13-25(23)26)18-22-10-5-4-9-21(22)17-31/h4-16,19H,3,18H2,1-2H3/b27-16?,32-30+.

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

ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 520.61 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4290128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).