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

C28H29N3O4S2 — CID 71575713

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

(2S)-2-[(5Z)-5-[[5-(2,4-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid (PubChem CID 71575713) has the molecular formula C28H29N3O4S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[[5-(2,4-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5Z)-5-[[5-(2,4-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
• PubChem CID: 71575713
• Molecular Formula: C28H29N3O4S2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.16
• IUPAC Name: (2S)-2-[(5Z)-5-[[5-(2,4-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
• SMILES: CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(C)cc2C)SC1=S
• InChI: InChI=1S/C28H29N3O4S2/c1-6-17(3)24(27(33)34)30-25(32)23(37-28(30)36)15-21-19(5)29-31(20-10-8-7-9-11-20)26(21)35-22-13-12-16(2)14-18(22)4/h7-15,17,24H,6H2,1-5H3,(H,33,34)/b23-15-/t17?,24-/m0/s1
• InChIKey: GFDUCUSUXVEHNP-XOSNUEPSSA-N
• XLogP: 6.29
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	6.29
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-[[5-(2,4-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid?

The IUPAC name of (2S)-2-[(5Z)-5-[[5-(2,4-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid (CID 71575713) is (2S)-2-[(5Z)-5-[[5-(2,4-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid.

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

The canonical SMILES for (2S)-2-[(5Z)-5-[[5-(2,4-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid is CCC(C)[C@@H](C(=O)O)N1C(=O)/C(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(C)cc2C)SC1=S.

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

The InChIKey is GFDUCUSUXVEHNP-XOSNUEPSSA-N. The full InChI is InChI=1S/C28H29N3O4S2/c1-6-17(3)24(27(33)34)30-25(32)23(37-28(30)36)15-21-19(5)29-31(20-10-8-7-9-11-20)26(21)35-22-13-12-16(2)14-18(22)4/h7-15,17,24H,6H2,1-5H3,(H,33,34)/b23-15-/t17?,24-/m0/s1.

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

(2S)-2-[(5Z)-5-[[5-(2,4-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid has a molecular weight of 535.69 g/mol, XLogP of 6.29, 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-[[5-(2,4-dimethylphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid is sourced from PubChem (CID 71575713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).