2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide

C22H16N4O6S4 — CID 78298712

About 2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide

2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 78298712) has the molecular formula C22H16N4O6S4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 78298712
• Molecular Formula: C22H16N4O6S4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.00
• IUPAC Name: 2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide
• SMILES: O=C(CN1C(=O)C(=C2SC(=S)N(CC(=O)Nc3ccc(O)cc3)C2=O)SC1=S)Nc1ccc(O)cc1
• InChI: InChI=1S/C22H16N4O6S4/c27-13-5-1-11(2-6-13)23-15(29)9-25-19(31)17(35-21(25)33)18-20(32)26(22(34)36-18)10-16(30)24-12-3-7-14(28)8-4-12/h1-8,27-28H,9-10H2,(H,23,29)(H,24,30)
• InChIKey: KMNJQXDTVGMXGK-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide (CID 78298712) is 2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide is O=C(CN1C(=O)C(=C2SC(=S)N(CC(=O)Nc3ccc(O)cc3)C2=O)SC1=S)Nc1ccc(O)cc1.

What is the InChIKey of 2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide?

The InChIKey is KMNJQXDTVGMXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O6S4/c27-13-5-1-11(2-6-13)23-15(29)9-25-19(31)17(35-21(25)33)18-20(32)26(22(34)36-18)10-16(30)24-12-3-7-14(28)8-4-12/h1-8,27-28H,9-10H2,(H,23,29)(H,24,30).

What are the key properties of 2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide?

2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 560.66 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 78298712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).