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

C29H23N3O4S2 — CID 71453114

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

(2R)-2-[(5Z)-5-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 71453114) has the molecular formula C29H23N3O4S2 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2R)-2-[(5Z)-5-[[3-(2-methoxyphenyl)-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-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• PubChem CID: 71453114
• Molecular Formula: C29H23N3O4S2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.11
• IUPAC Name: (2R)-2-[(5Z)-5-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• SMILES: COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N([C@H](Cc2ccccc2)C(=O)O)C1=O
• InChI: InChI=1S/C29H23N3O4S2/c1-36-24-15-9-8-14-22(24)26-20(18-31(30-26)21-12-6-3-7-13-21)17-25-27(33)32(29(37)38-25)23(28(34)35)16-19-10-4-2-5-11-19/h2-15,17-18,23H,16H2,1H3,(H,34,35)/b25-17-/t23-/m1/s1
• InChIKey: OXIDKCBFUCHYKP-BQHBAAMWSA-N
• XLogP: 5.45
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.45
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 (2R)-2-[(5Z)-5-[[3-(2-methoxyphenyl)-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-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 71453114) is (2R)-2-[(5Z)-5-[[3-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N([C@H](Cc2ccccc2)C(=O)O)C1=O.

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

The InChIKey is OXIDKCBFUCHYKP-BQHBAAMWSA-N. The full InChI is InChI=1S/C29H23N3O4S2/c1-36-24-15-9-8-14-22(24)26-20(18-31(30-26)21-12-6-3-7-13-21)17-25-27(33)32(29(37)38-25)23(28(34)35)16-19-10-4-2-5-11-19/h2-15,17-18,23H,16H2,1H3,(H,34,35)/b25-17-/t23-/m1/s1.

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

(2R)-2-[(5Z)-5-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 541.65 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5Z)-5-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 71453114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).