2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

C23H17N3O5S2 — CID 4704527

About 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (PubChem CID 4704527) has the molecular formula C23H17N3O5S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
• PubChem CID: 4704527
• Molecular Formula: C23H17N3O5S2
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.06
• IUPAC Name: 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
• SMILES: O=C(O)CC(C(=O)O)N1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S
• InChI: InChI=1S/C23H17N3O5S2/c27-19(28)12-17(22(30)31)26-21(29)18(33-23(26)32)11-15-13-25(16-9-5-2-6-10-16)24-20(15)14-7-3-1-4-8-14/h1-11,13,17H,12H2,(H,27,28)(H,30,31)
• InChIKey: FDPDAXMJFXPXHJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 112.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
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-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

The IUPAC name of 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (CID 4704527) is 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

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

The canonical SMILES for 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is O=C(O)CC(C(=O)O)N1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)SC1=S.

What is the InChIKey of 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

The InChIKey is FDPDAXMJFXPXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5S2/c27-19(28)12-17(22(30)31)26-21(29)18(33-23(26)32)11-15-13-25(16-9-5-2-6-10-16)24-20(15)14-7-3-1-4-8-14/h1-11,13,17H,12H2,(H,27,28)(H,30,31).

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

2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid has a molecular weight of 479.54 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is sourced from PubChem (CID 4704527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).