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

C32H26N4O4S2 — CID 71461357

About (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-5-(2-methylphenoxy)-1-phenylpyrazol-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-5-(2-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 71461357) has the molecular formula C32H26N4O4S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-5-(2-methylphenoxy)-1-phenylpyrazol-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-5-(2-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 71461357
• Molecular Formula: C32H26N4O4S2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.14
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-5-(2-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: Cc1ccccc1Oc1c(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)c(C)nn1-c1ccccc1
• InChI: InChI=1S/C32H26N4O4S2/c1-19-10-6-9-15-27(19)40-30-24(20(2)34-36(30)22-11-4-3-5-12-22)17-28-29(37)35(32(41)42-28)26(31(38)39)16-21-18-33-25-14-8-7-13-23(21)25/h3-15,17-18,26,33H,16H2,1-2H3,(H,38,39)/b28-17-/t26-/m0/s1
• InChIKey: IHTOGESEKABBID-VUMGZPTDSA-N
• XLogP: 6.66
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	6.66
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-5-(2-methylphenoxy)-1-phenylpyrazol-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-5-(2-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 71461357) is (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-5-(2-methylphenoxy)-1-phenylpyrazol-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-5-(2-methylphenoxy)-1-phenylpyrazol-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-5-(2-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1ccccc1Oc1c(/C=C2\SC(=S)N([C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C2=O)c(C)nn1-c1ccccc1.

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

The InChIKey is IHTOGESEKABBID-VUMGZPTDSA-N. The full InChI is InChI=1S/C32H26N4O4S2/c1-19-10-6-9-15-27(19)40-30-24(20(2)34-36(30)22-11-4-3-5-12-22)17-28-29(37)35(32(41)42-28)26(31(38)39)16-21-18-33-25-14-8-7-13-23(21)25/h3-15,17-18,26,33H,16H2,1-2H3,(H,38,39)/b28-17-/t26-/m0/s1.

What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[(5Z)-5-[[3-methyl-5-(2-methylphenoxy)-1-phenylpyrazol-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-5-(2-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 594.72 g/mol, XLogP of 6.66, 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-5-(2-methylphenoxy)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 71461357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).