(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C23H25FN2O2S — CID 126217784

About (5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126217784) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is (5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 126217784
• Molecular Formula: C23H25FN2O2S
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.16
• IUPAC Name: (5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: CC(C)/N=C1\S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1C(C)C
• InChI: InChI=1S/C23H25FN2O2S/c1-15(2)25-23-26(16(3)4)22(27)21(29-23)13-17-9-11-19(12-10-17)28-14-18-7-5-6-8-20(18)24/h5-13,15-16H,14H2,1-4H3/b21-13+,25-23-
• InChIKey: OHHHAPAKFPMAAH-RRJMXWIWSA-N
• XLogP: 5.49
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126217784) is (5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is CC(C)/N=C1\S/C(=C/c2ccc(OCc3ccccc3F)cc2)C(=O)N1C(C)C.

What is the InChIKey of (5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The InChIKey is OHHHAPAKFPMAAH-RRJMXWIWSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-15(2)25-23-26(16(3)4)22(27)21(29-23)13-17-9-11-19(12-10-17)28-14-18-7-5-6-8-20(18)24/h5-13,15-16H,14H2,1-4H3/b21-13+,25-23-.

What are the key properties of (5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 412.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126217784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).