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

C28H23N3O4S — CID 135642928

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

propan-2-yl 3-[[(5E)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135642928) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is propan-2-yl 3-[[(5E)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[[(5E)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 135642928
• Molecular Formula: C28H23N3O4S
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.14
• IUPAC Name: propan-2-yl 3-[[(5E)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CC(C)OC(=O)c1cccc(/N=C2/NC(=O)/C(=C\c3ccccc3OCc3ccccc3C#N)S2)c1
• InChI: InChI=1S/C28H23N3O4S/c1-18(2)35-27(33)20-11-7-12-23(14-20)30-28-31-26(32)25(36-28)15-19-8-5-6-13-24(19)34-17-22-10-4-3-9-21(22)16-29/h3-15,18H,17H2,1-2H3,(H,30,31,32)/b25-15+
• InChIKey: ZFDKQFORKAOAPD-MFKUBSTISA-N
• XLogP: 5.59
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
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 propan-2-yl 3-[[(5E)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of propan-2-yl 3-[[(5E)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135642928) is propan-2-yl 3-[[(5E)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for propan-2-yl 3-[[(5E)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CC(C)OC(=O)c1cccc(/N=C2/NC(=O)/C(=C\c3ccccc3OCc3ccccc3C#N)S2)c1.

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

The InChIKey is ZFDKQFORKAOAPD-MFKUBSTISA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-18(2)35-27(33)20-11-7-12-23(14-20)30-28-31-26(32)25(36-28)15-19-8-5-6-13-24(19)34-17-22-10-4-3-9-21(22)16-29/h3-15,18H,17H2,1-2H3,(H,30,31,32)/b25-15+.

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

propan-2-yl 3-[[(5E)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 497.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[[(5E)-5-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135642928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).