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

C34H35N3O2S2 — CID 4700063

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

3-heptyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4700063) has the molecular formula C34H35N3O2S2 and a molecular weight of 581.81 g/mol. Its IUPAC name is 3-heptyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-heptyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4700063
• Molecular Formula: C34H35N3O2S2
• Molecular Weight: 581.81 g/mol
• Exact Mass: 581.22
• IUPAC Name: 3-heptyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(C)cc3)c2)SC1=S
• InChI: InChI=1S/C34H35N3O2S2/c1-3-4-5-6-10-20-36-33(38)31(41-34(36)40)22-28-23-37(29-13-8-7-9-14-29)35-32(28)27-12-11-15-30(21-27)39-24-26-18-16-25(2)17-19-26/h7-9,11-19,21-23H,3-6,10,20,24H2,1-2H3
• InChIKey: POTYPANAGLSMNW-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.81
LogP ≤ 5	8.60
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-heptyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-heptyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4700063) is 3-heptyl-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-heptyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-heptyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccc(C)cc3)c2)SC1=S.

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

The InChIKey is POTYPANAGLSMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O2S2/c1-3-4-5-6-10-20-36-33(38)31(41-34(36)40)22-28-23-37(29-13-8-7-9-14-29)35-32(28)27-12-11-15-30(21-27)39-24-26-18-16-25(2)17-19-26/h7-9,11-19,21-23H,3-6,10,20,24H2,1-2H3.

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

3-heptyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 581.81 g/mol, XLogP of 8.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-heptyl-5-[[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4700063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).