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

C16H16N2O5S2 — CID 4763098

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

2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid (PubChem CID 4763098) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
• PubChem CID: 4763098
• Molecular Formula: C16H16N2O5S2
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.05
• IUPAC Name: 2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
• SMILES: COc1ccc(C=C2SC(=S)N(CCC(=O)NCC(=O)O)C2=O)cc1
• InChI: InChI=1S/C16H16N2O5S2/c1-23-11-4-2-10(3-5-11)8-12-15(22)18(16(24)25-12)7-6-13(19)17-9-14(20)21/h2-5,8H,6-7,9H2,1H3,(H,17,19)(H,20,21)
• InChIKey: BRMTXLWSVHXIES-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	1.49
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 2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid?

The IUPAC name of 2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid (CID 4763098) is 2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid.

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

The canonical SMILES for 2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid is COc1ccc(C=C2SC(=S)N(CCC(=O)NCC(=O)O)C2=O)cc1.

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

The InChIKey is BRMTXLWSVHXIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c1-23-11-4-2-10(3-5-11)8-12-15(22)18(16(24)25-12)7-6-13(19)17-9-14(20)21/h2-5,8H,6-7,9H2,1H3,(H,17,19)(H,20,21).

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

2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid has a molecular weight of 380.45 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid is sourced from PubChem (CID 4763098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).