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

C33H33N3O2S2 — CID 4700007

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

3-hexyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4700007) has the molecular formula C33H33N3O2S2 and a molecular weight of 567.78 g/mol. Its IUPAC name is 3-hexyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-hexyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4700007
• Molecular Formula: C33H33N3O2S2
• Molecular Weight: 567.78 g/mol
• Exact Mass: 567.20
• IUPAC Name: 3-hexyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(C)cc3)c2)SC1=S
• InChI: InChI=1S/C33H33N3O2S2/c1-3-4-5-9-19-35-32(37)30(40-33(35)39)21-27-22-36(28-12-7-6-8-13-28)34-31(27)26-11-10-14-29(20-26)38-23-25-17-15-24(2)16-18-25/h6-8,10-18,20-22H,3-5,9,19,23H2,1-2H3
• InChIKey: YBKAFJCCMQIJOS-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.78
LogP ≤ 5	8.21
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 3-hexyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-hexyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4700007) is 3-hexyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-hexyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(C)cc3)c2)SC1=S.

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

The InChIKey is YBKAFJCCMQIJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2S2/c1-3-4-5-9-19-35-32(37)30(40-33(35)39)21-27-22-36(28-12-7-6-8-13-28)34-31(27)26-11-10-14-29(20-26)38-23-25-17-15-24(2)16-18-25/h6-8,10-18,20-22H,3-5,9,19,23H2,1-2H3.

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

3-hexyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 567.78 g/mol, XLogP of 8.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4700007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).