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

C30H26FN3O3S2 — CID 4103704

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

5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4103704) has the molecular formula C30H26FN3O3S2 and a molecular weight of 559.69 g/mol. Its IUPAC name is 5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4103704
• Molecular Formula: C30H26FN3O3S2
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.14
• IUPAC Name: 5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S
• InChI: InChI=1S/C30H26FN3O3S2/c1-36-17-5-16-33-29(35)27(39-30(33)38)18-23-19-34(25-6-3-2-4-7-25)32-28(23)22-10-14-26(15-11-22)37-20-21-8-12-24(31)13-9-21/h2-4,6-15,18-19H,5,16-17,20H2,1H3
• InChIKey: DJPJNSWOWSXZSR-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4103704) is 5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)SC1=S.

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

The InChIKey is DJPJNSWOWSXZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O3S2/c1-36-17-5-16-33-29(35)27(39-30(33)38)18-23-19-34(25-6-3-2-4-7-25)32-28(23)22-10-14-26(15-11-22)37-20-21-8-12-24(31)13-9-21/h2-4,6-15,18-19H,5,16-17,20H2,1H3.

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

5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 559.69 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4103704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).