2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C24H21N3O3S3 — CID 3659307

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

2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 3659307) has the molecular formula C24H21N3O3S3 and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 3659307
• Molecular Formula: C24H21N3O3S3
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.07
• IUPAC Name: 2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCCSc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CC(=O)O)C2=O)cc1
• InChI: InChI=1S/C24H21N3O3S3/c1-2-12-32-19-10-8-16(9-11-19)22-17(14-27(25-22)18-6-4-3-5-7-18)13-20-23(30)26(15-21(28)29)24(31)33-20/h3-11,13-14H,2,12,15H2,1H3,(H,28,29)
• InChIKey: BJXREQNCQNSEDX-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.33
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 3659307) is 2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCSc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CC(=O)O)C2=O)cc1.

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

The InChIKey is BJXREQNCQNSEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S3/c1-2-12-32-19-10-8-16(9-11-19)22-17(14-27(25-22)18-6-4-3-5-7-18)13-20-23(30)26(15-21(28)29)24(31)33-20/h3-11,13-14H,2,12,15H2,1H3,(H,28,29).

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

2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 495.65 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 3659307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).