3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid

C21H14N2O6S2 — CID 72967562

About 3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid

3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid (PubChem CID 72967562) has the molecular formula C21H14N2O6S2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid
• PubChem CID: 72967562
• Molecular Formula: C21H14N2O6S2
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.03
• IUPAC Name: 3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid
• SMILES: O=C(O)C(Cc1ccccc1)N1C(=O)C(=C2C(=O)N(C(=O)O)c3ccccc32)SC1=S
• InChI: InChI=1S/C21H14N2O6S2/c24-17-15(12-8-4-5-9-13(12)22(17)20(28)29)16-18(25)23(21(30)31-16)14(19(26)27)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,26,27)(H,28,29)
• InChIKey: LFFLMRIPNBMICE-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
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 3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid?

The IUPAC name of 3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid (CID 72967562) is 3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid.

What is the SMILES notation for 3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid?

The canonical SMILES for 3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid is O=C(O)C(Cc1ccccc1)N1C(=O)C(=C2C(=O)N(C(=O)O)c3ccccc32)SC1=S.

What is the InChIKey of 3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid?

The InChIKey is LFFLMRIPNBMICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O6S2/c24-17-15(12-8-4-5-9-13(12)22(17)20(28)29)16-18(25)23(21(30)31-16)14(19(26)27)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,26,27)(H,28,29).

What are the key properties of 3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid?

3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid has a molecular weight of 454.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1-carboxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindole-1-carboxylic acid is sourced from PubChem (CID 72967562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).