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

C34H34ClN3O2S2 — CID 4073163

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

5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4073163) has the molecular formula C34H34ClN3O2S2 and a molecular weight of 616.25 g/mol. Its IUPAC name is 5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4073163
• Molecular Formula: C34H34ClN3O2S2
• Molecular Weight: 616.25 g/mol
• Exact Mass: 615.18
• IUPAC Name: 5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S
• InChI: InChI=1S/C34H34ClN3O2S2/c1-2-3-4-5-6-12-21-37-33(39)31(42-34(37)41)22-27-23-38(28-14-8-7-9-15-28)36-32(27)25-17-19-29(20-18-25)40-24-26-13-10-11-16-30(26)35/h7-11,13-20,22-23H,2-6,12,21,24H2,1H3
• InChIKey: PZOIZXZADRNCAO-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.25
LogP ≤ 5	9.33
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': 'Aliphatic_long_chain', '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 5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4073163) is 5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3Cl)cc2)SC1=S.

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

The InChIKey is PZOIZXZADRNCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O2S2/c1-2-3-4-5-6-12-21-37-33(39)31(42-34(37)41)22-27-23-38(28-14-8-7-9-15-28)36-32(27)25-17-19-29(20-18-25)40-24-26-13-10-11-16-30(26)35/h7-11,13-20,22-23H,2-6,12,21,24H2,1H3.

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

5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 616.25 g/mol, XLogP of 9.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4073163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).