(2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C32H23F3N4O4S2 — CID 71450563

About (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 71450563) has the molecular formula C32H23F3N4O4S2 and a molecular weight of 648.69 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 71450563
• Molecular Formula: C32H23F3N4O4S2
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.11
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O
• InChI: InChI=1S/C32H23F3N4O4S2/c1-18-24(29(39(37-18)21-9-3-2-4-10-21)43-22-11-7-8-20(15-22)32(33,34)35)16-27-28(40)38(31(44)45-27)26(30(41)42)14-19-17-36-25-13-6-5-12-23(19)25/h2-13,15-17,26,36H,14H2,1H3,(H,41,42)/b27-16-/t26-/m0/s1
• InChIKey: YLIFDUORCLAEGS-AHXGIVOUSA-N
• XLogP: 7.37
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
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)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 71450563) is (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1nn(-c2ccccc2)c(Oc2cccc(C(F)(F)F)c2)c1/C=C1\SC(=S)N([C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C1=O.

What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The InChIKey is YLIFDUORCLAEGS-AHXGIVOUSA-N. The full InChI is InChI=1S/C32H23F3N4O4S2/c1-18-24(29(39(37-18)21-9-3-2-4-10-21)43-22-11-7-8-20(15-22)32(33,34)35)16-27-28(40)38(31(44)45-27)26(30(41)42)14-19-17-36-25-13-6-5-12-23(19)25/h2-13,15-17,26,36H,14H2,1H3,(H,41,42)/b27-16-/t26-/m0/s1.

What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

(2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 648.69 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-1-phenyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 71450563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).