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

C30H25N3O4S2 — CID 71452451

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

(2S)-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 71452451) has the molecular formula C30H25N3O4S2 and a molecular weight of 555.68 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• PubChem CID: 71452451
• Molecular Formula: C30H25N3O4S2
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.13
• IUPAC Name: (2S)-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
• SMILES: Cc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)c(C)nn2-c2ccccc2)cc1
• InChI: InChI=1S/C30H25N3O4S2/c1-19-13-15-23(16-14-19)37-28-24(20(2)31-33(28)22-11-7-4-8-12-22)18-26-27(34)32(30(38)39-26)25(29(35)36)17-21-9-5-3-6-10-21/h3-16,18,25H,17H2,1-2H3,(H,35,36)/b26-18-/t25-/m0/s1
• InChIKey: CLEMWKFTNIXQND-BIAHXVBSSA-N
• XLogP: 6.18
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	6.18
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 (2S)-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 71452451) is (2S)-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

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

The canonical SMILES for (2S)-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is Cc1ccc(Oc2c(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)c(C)nn2-c2ccccc2)cc1.

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

The InChIKey is CLEMWKFTNIXQND-BIAHXVBSSA-N. The full InChI is InChI=1S/C30H25N3O4S2/c1-19-13-15-23(16-14-19)37-28-24(20(2)31-33(28)22-11-7-4-8-12-22)18-26-27(34)32(30(38)39-26)25(29(35)36)17-21-9-5-3-6-10-21/h3-16,18,25H,17H2,1-2H3,(H,35,36)/b26-18-/t25-/m0/s1.

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

(2S)-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 555.68 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5Z)-5-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 71452451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).