(2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

C28H20FN3O3S2 — CID 71453115

About (2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

(2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 71453115) has the molecular formula C28H20FN3O3S2 and a molecular weight of 529.62 g/mol. Its IUPAC name is (2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• PubChem CID: 71453115
• Molecular Formula: C28H20FN3O3S2
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.09
• IUPAC Name: (2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• SMILES: O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2F)SC1=S
• InChI: InChI=1S/C28H20FN3O3S2/c29-22-14-8-7-13-21(22)25-19(17-31(30-25)20-11-5-2-6-12-20)16-24-26(33)32(28(36)37-24)23(27(34)35)15-18-9-3-1-4-10-18/h1-14,16-17,23H,15H2,(H,34,35)/b24-16-/t23-/m1/s1
• InChIKey: NPEODYXNQHPLEN-KDYMBEQYSA-N
• XLogP: 5.58
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 71453115) is (2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2F)SC1=S.

What is the InChIKey of (2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

The InChIKey is NPEODYXNQHPLEN-KDYMBEQYSA-N. The full InChI is InChI=1S/C28H20FN3O3S2/c29-22-14-8-7-13-21(22)25-19(17-31(30-25)20-11-5-2-6-12-20)16-24-26(33)32(28(36)37-24)23(27(34)35)15-18-9-3-1-4-10-18/h1-14,16-17,23H,15H2,(H,34,35)/b24-16-/t23-/m1/s1.

What are the key properties of (2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

(2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 529.62 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5Z)-5-[[3-(2-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 71453115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).