4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C27H26N4O5S3 — CID 4700720

About 4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 4700720) has the molecular formula C27H26N4O5S3 and a molecular weight of 582.73 g/mol. Its IUPAC name is 4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 4700720
• Molecular Formula: C27H26N4O5S3
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.11
• IUPAC Name: 4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC3)c2)SC1=S
• InChI: InChI=1S/C27H26N4O5S3/c32-24(33)12-7-15-30-26(34)23(38-27(30)37)17-20-18-31(21-9-2-1-3-10-21)28-25(20)19-8-6-11-22(16-19)39(35,36)29-13-4-5-14-29/h1-3,6,8-11,16-18H,4-5,7,12-15H2,(H,32,33)
• InChIKey: ZOEHPYJHMKEQAK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 112.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 4700720) is 4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(S(=O)(=O)N3CCCC3)c2)SC1=S.

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

The InChIKey is ZOEHPYJHMKEQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S3/c32-24(33)12-7-15-30-26(34)23(38-27(30)37)17-20-18-31(21-9-2-1-3-10-21)28-25(20)19-8-6-11-22(16-19)39(35,36)29-13-4-5-14-29/h1-3,6,8-11,16-18H,4-5,7,12-15H2,(H,32,33).

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

4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 582.73 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-oxo-5-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 4700720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).