propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

C27H24N2O4S — CID 126193059

About propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 126193059) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
• PubChem CID: 126193059
• Molecular Formula: C27H24N2O4S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.15
• IUPAC Name: propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
• SMILES: CC(C)OC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C27H24N2O4S/c1-19(2)33-25(30)18-32-23-15-13-20(14-16-23)17-24-26(31)29(22-11-7-4-8-12-22)27(34-24)28-21-9-5-3-6-10-21/h3-17,19H,18H2,1-2H3/b24-17-,28-27-
• InChIKey: IDTWAYJQOCLLGE-NKXCCORXSA-N
• XLogP: 5.83
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	5.83
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 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

The IUPAC name of propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 126193059) is propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

What is the SMILES notation for propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1.

What is the InChIKey of propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

The InChIKey is IDTWAYJQOCLLGE-NKXCCORXSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-19(2)33-25(30)18-32-23-15-13-20(14-16-23)17-24-26(31)29(22-11-7-4-8-12-22)27(34-24)28-21-9-5-3-6-10-21/h3-17,19H,18H2,1-2H3/b24-17-,28-27-.

What are the key properties of propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?

propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 472.57 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 126193059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).