2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C20H16N2O3S2 — CID 76652371

About 2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 76652371) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 76652371
• Molecular Formula: C20H16N2O3S2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.06
• IUPAC Name: 2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: O=C(O)CN1C(=O)C(=Cc2ccc3c(c2)CCN3c2ccccc2)SC1=S
• InChI: InChI=1S/C20H16N2O3S2/c23-18(24)12-22-19(25)17(27-20(22)26)11-13-6-7-16-14(10-13)8-9-21(16)15-4-2-1-3-5-15/h1-7,10-11H,8-9,12H2,(H,23,24)
• InChIKey: WUOWJCAKOYHZLN-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 76652371) is 2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)C(=Cc2ccc3c(c2)CCN3c2ccccc2)SC1=S.

What is the InChIKey of 2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is WUOWJCAKOYHZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c23-18(24)12-22-19(25)17(27-20(22)26)11-13-6-7-16-14(10-13)8-9-21(16)15-4-2-1-3-5-15/h1-7,10-11H,8-9,12H2,(H,23,24).

What are the key properties of 2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 396.49 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-5-[(1-phenyl-2,3-dihydroindol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 76652371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).