propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C28H28N2O4S — CID 126158007

About propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126158007) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126158007
• Molecular Formula: C28H28N2O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.18
• IUPAC Name: propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CC(C)CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC(C)C)c3)o2)S/C1=N\c1ccccc1
• InChI: InChI=1S/C28H28N2O4S/c1-18(2)17-30-26(31)25(35-28(30)29-22-11-6-5-7-12-22)16-23-13-14-24(34-23)20-9-8-10-21(15-20)27(32)33-19(3)4/h5-16,18-19H,17H2,1-4H3/b25-16+,29-28-
• InChIKey: IRIPPRRBTJWOGT-CIKNCDAESA-N
• XLogP: 6.77
• TPSA: 72.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 126158007) is propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CC(C)CN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)OC(C)C)c3)o2)S/C1=N\c1ccccc1.

What is the InChIKey of propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is IRIPPRRBTJWOGT-CIKNCDAESA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-18(2)17-30-26(31)25(35-28(30)29-22-11-6-5-7-12-22)16-23-13-14-24(34-23)20-9-8-10-21(15-20)27(32)33-19(3)4/h5-16,18-19H,17H2,1-4H3/b25-16+,29-28-.

What are the key properties of propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 488.61 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[5-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126158007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).