3-[3-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid

C19H16N2O4S2 — CID 27413646

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

3-[3-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 27413646) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[3-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
• PubChem CID: 27413646
• Molecular Formula: C19H16N2O4S2
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.06
• IUPAC Name: 3-[3-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
• SMILES: O=C(O)CCOc1cccc(/C=C2/SC(=S)N(Nc3ccccc3)C2=O)c1
• InChI: InChI=1S/C19H16N2O4S2/c22-17(23)9-10-25-15-8-4-5-13(11-15)12-16-18(24)21(19(26)27-16)20-14-6-2-1-3-7-14/h1-8,11-12,20H,9-10H2,(H,22,23)/b16-12+
• InChIKey: RFLAHSMRHCWZPG-FOWTUZBSSA-N
• XLogP: 3.77
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	3.77
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 3-[3-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid?

The IUPAC name of 3-[3-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid (CID 27413646) is 3-[3-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 3-[3-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid is O=C(O)CCOc1cccc(/C=C2/SC(=S)N(Nc3ccccc3)C2=O)c1.

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

The InChIKey is RFLAHSMRHCWZPG-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c22-17(23)9-10-25-15-8-4-5-13(11-15)12-16-18(24)21(19(26)27-16)20-14-6-2-1-3-7-14/h1-8,11-12,20H,9-10H2,(H,22,23)/b16-12+.

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

3-[3-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 400.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-(3-anilino-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27413646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).