2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C24H19NO4S2 — CID 71816436

About 2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 71816436) has the molecular formula C24H19NO4S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 71816436
• Molecular Formula: C24H19NO4S2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.08
• IUPAC Name: 2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: Cc1ccc(COc2ccc3cc(/C=C4/SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1
• InChI: InChI=1S/C24H19NO4S2/c1-15-2-4-16(5-3-15)14-29-20-9-8-18-10-17(6-7-19(18)12-20)11-21-23(28)25(13-22(26)27)24(30)31-21/h2-12H,13-14H2,1H3,(H,26,27)/b21-11+
• InChIKey: HJNJHKSENQOWFB-SRZZPIQSSA-N
• XLogP: 5.01
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.01
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-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 71816436) is 2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc(COc2ccc3cc(/C=C4/SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1.

What is the InChIKey of 2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The InChIKey is HJNJHKSENQOWFB-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H19NO4S2/c1-15-2-4-16(5-3-15)14-29-20-9-8-18-10-17(6-7-19(18)12-20)11-21-23(28)25(13-22(26)27)24(30)31-21/h2-12H,13-14H2,1H3,(H,26,27)/b21-11+.

What are the key properties of 2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 449.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[6-[(4-methylphenyl)methoxy]naphthalen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 71816436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).