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

C17H18N2O3S2 — CID 123958249

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

2-[5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 123958249) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 123958249
• Molecular Formula: C17H18N2O3S2
• Molecular Weight: 362.48 g/mol
• Exact Mass: 362.08
• IUPAC Name: 2-[5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CCN1c2ccc(C=C3SC(=S)N(CC(=O)O)C3=O)cc2CC1C
• InChI: InChI=1S/C17H18N2O3S2/c1-3-18-10(2)6-12-7-11(4-5-13(12)18)8-14-16(22)19(9-15(20)21)17(23)24-14/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,20,21)
• InChIKey: GCKQEPBHJSOZPG-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.48
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 123958249) is 2-[5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCN1c2ccc(C=C3SC(=S)N(CC(=O)O)C3=O)cc2CC1C.

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

The InChIKey is GCKQEPBHJSOZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-3-18-10(2)6-12-7-11(4-5-13(12)18)8-14-16(22)19(9-15(20)21)17(23)24-14/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,20,21).

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

2-[5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 362.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1-ethyl-2-methyl-2,3-dihydroindol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 123958249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).