11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C37H39N3O4S2 — CID 4699799

About 11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 4699799) has the molecular formula C37H39N3O4S2 and a molecular weight of 653.87 g/mol. Its IUPAC name is 11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 4699799
• Molecular Formula: C37H39N3O4S2
• Molecular Weight: 653.87 g/mol
• Exact Mass: 653.24
• IUPAC Name: 11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: O=C(O)CCCCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)SC1=S
• InChI: InChI=1S/C37H39N3O4S2/c41-34(42)22-13-5-3-1-2-4-6-14-23-39-36(43)33(46-37(39)45)25-30-26-40(31-19-11-8-12-20-31)38-35(30)29-18-15-21-32(24-29)44-27-28-16-9-7-10-17-28/h7-12,15-21,24-26H,1-6,13-14,22-23,27H2,(H,41,42)
• InChIKey: UUTYWBFBHSVMRM-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.87
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
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 11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 4699799) is 11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is O=C(O)CCCCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)SC1=S.

What is the InChIKey of 11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is UUTYWBFBHSVMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O4S2/c41-34(42)22-13-5-3-1-2-4-6-14-23-39-36(43)33(46-37(39)45)25-30-26-40(31-19-11-8-12-20-31)38-35(30)29-18-15-21-32(24-29)44-27-28-16-9-7-10-17-28/h7-12,15-21,24-26H,1-6,13-14,22-23,27H2,(H,41,42).

What are the key properties of 11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 653.87 g/mol, XLogP of 8.91, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-oxo-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 4699799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).