3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C30H30N4O7S3 — CID 4700946

About 3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 4700946) has the molecular formula C30H30N4O7S3 and a molecular weight of 654.79 g/mol. Its IUPAC name is 3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 4700946
• Molecular Formula: C30H30N4O7S3
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.13
• IUPAC Name: 3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(=S)N(CCC(=O)O)C3=O)c2)CC1
• InChI: InChI=1S/C30H30N4O7S3/c1-2-41-29(38)20-11-14-32(15-12-20)44(39,40)24-10-6-7-21(17-24)27-22(19-34(31-27)23-8-4-3-5-9-23)18-25-28(37)33(30(42)43-25)16-13-26(35)36/h3-10,17-20H,2,11-16H2,1H3,(H,35,36)
• InChIKey: SVTPCEKBYYDNHO-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 139.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 4700946) is 3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3C=C3SC(=S)N(CCC(=O)O)C3=O)c2)CC1.

What is the InChIKey of 3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is SVTPCEKBYYDNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O7S3/c1-2-41-29(38)20-11-14-32(15-12-20)44(39,40)24-10-6-7-21(17-24)27-22(19-34(31-27)23-8-4-3-5-9-23)18-25-28(37)33(30(42)43-25)16-13-26(35)36/h3-10,17-20H,2,11-16H2,1H3,(H,35,36).

What are the key properties of 3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 654.79 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-[3-(4-ethoxycarbonylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 4700946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).