2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C25H23N3O3S2 — CID 34360481

About 2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 34360481) has the molecular formula C25H23N3O3S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 34360481
• Molecular Formula: C25H23N3O3S2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.12
• IUPAC Name: 2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(CC(=O)O)C1=O
• InChI: InChI=1S/C25H23N3O3S2/c1-15(2)17-10-9-16(3)20(11-17)23-18(13-28(26-23)19-7-5-4-6-8-19)12-21-24(31)27(14-22(29)30)25(32)33-21/h4-13,15H,14H2,1-3H3,(H,29,30)/b21-12-
• InChIKey: IKQJNVHAFVLUQJ-MTJSOVHGSA-N
• XLogP: 5.26
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.26
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 2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 34360481) is 2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc(C(C)C)cc1-c1nn(-c2ccccc2)cc1/C=C1\SC(=S)N(CC(=O)O)C1=O.

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

The InChIKey is IKQJNVHAFVLUQJ-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H23N3O3S2/c1-15(2)17-10-9-16(3)20(11-17)23-18(13-28(26-23)19-7-5-4-6-8-19)12-21-24(31)27(14-22(29)30)25(32)33-21/h4-13,15H,14H2,1-3H3,(H,29,30)/b21-12-.

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

2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 477.61 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-(2-methyl-5-propan-2-ylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 34360481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).