3-(2-ethylhexyl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C34H34FN3O2S2 — CID 4621455

About 3-(2-ethylhexyl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-ethylhexyl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4621455) has the molecular formula C34H34FN3O2S2 and a molecular weight of 599.80 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-ethylhexyl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4621455
• Molecular Formula: C34H34FN3O2S2
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.21
• IUPAC Name: 3-(2-ethylhexyl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCC(CC)CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S
• InChI: InChI=1S/C34H34FN3O2S2/c1-3-5-11-24(4-2)21-37-33(39)31(42-34(37)41)20-27-22-38(28-13-7-6-8-14-28)36-32(27)25-16-18-29(19-17-25)40-23-26-12-9-10-15-30(26)35/h6-10,12-20,22,24H,3-5,11,21,23H2,1-2H3
• InChIKey: MOXWRYYFLKKXAD-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-ethylhexyl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4621455) is 3-(2-ethylhexyl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(2-ethylhexyl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC1=S.

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

The InChIKey is MOXWRYYFLKKXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O2S2/c1-3-5-11-24(4-2)21-37-33(39)31(42-34(37)41)20-27-22-38(28-13-7-6-8-14-28)36-32(27)25-16-18-29(19-17-25)40-23-26-12-9-10-15-30(26)35/h6-10,12-20,22,24H,3-5,11,21,23H2,1-2H3.

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

3-(2-ethylhexyl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 599.80 g/mol, XLogP of 8.68, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylhexyl)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4621455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).