2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid

C24H19NO4S2 — CID 43862225

About 2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid

2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid (PubChem CID 43862225) has the molecular formula C24H19NO4S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
• PubChem CID: 43862225
• Molecular Formula: C24H19NO4S2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.08
• IUPAC Name: 2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
• SMILES: CCC(Oc1cccc(/C=C2/SC(=S)N(c3ccc4ccccc4c3)C2=O)c1)C(=O)O
• InChI: InChI=1S/C24H19NO4S2/c1-2-20(23(27)28)29-19-9-5-6-15(12-19)13-21-22(26)25(24(30)31-21)18-11-10-16-7-3-4-8-17(16)14-18/h3-14,20H,2H2,1H3,(H,27,28)/b21-13+
• InChIKey: WCXAAQLUSSUPPP-FYJGNVAPSA-N
• XLogP: 5.49
• 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	5.49
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-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?

The IUPAC name of 2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid (CID 43862225) is 2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid.

What is the SMILES notation for 2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?

The canonical SMILES for 2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid is CCC(Oc1cccc(/C=C2/SC(=S)N(c3ccc4ccccc4c3)C2=O)c1)C(=O)O.

What is the InChIKey of 2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?

The InChIKey is WCXAAQLUSSUPPP-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H19NO4S2/c1-2-20(23(27)28)29-19-9-5-6-15(12-19)13-21-22(26)25(24(30)31-21)18-11-10-16-7-3-4-8-17(16)14-18/h3-14,20H,2H2,1H3,(H,27,28)/b21-13+.

What are the key properties of 2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid?

2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid has a molecular weight of 449.55 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-(3-naphthalen-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43862225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).