2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide

C22H22N4O4S3 — CID 71588343

About 2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide

2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide (PubChem CID 71588343) has the molecular formula C22H22N4O4S3 and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide
• PubChem CID: 71588343
• Molecular Formula: C22H22N4O4S3
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.08
• IUPAC Name: 2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide
• SMILES: CCN(CC)c1ccc(/C=C2/SC(=S)N(NC(=S)C(=O)Nc3ccc(O)cc3)C2=O)c(O)c1
• InChI: InChI=1S/C22H22N4O4S3/c1-3-25(4-2)15-8-5-13(17(28)12-15)11-18-21(30)26(22(32)33-18)24-20(31)19(29)23-14-6-9-16(27)10-7-14/h5-12,27-28H,3-4H2,1-2H3,(H,23,29)(H,24,31)/b18-11+
• InChIKey: GZSDPFHQTDBNQO-WOJGMQOQSA-N
• XLogP: 3.62
• TPSA: 105.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide?

The IUPAC name of 2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide (CID 71588343) is 2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide.

What is the SMILES notation for 2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide?

The canonical SMILES for 2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide is CCN(CC)c1ccc(/C=C2/SC(=S)N(NC(=S)C(=O)Nc3ccc(O)cc3)C2=O)c(O)c1.

What is the InChIKey of 2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide?

The InChIKey is GZSDPFHQTDBNQO-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H22N4O4S3/c1-3-25(4-2)15-8-5-13(17(28)12-15)11-18-21(30)26(22(32)33-18)24-20(31)19(29)23-14-6-9-16(27)10-7-14/h5-12,27-28H,3-4H2,1-2H3,(H,23,29)(H,24,31)/b18-11+.

What are the key properties of 2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide?

2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide has a molecular weight of 502.64 g/mol, XLogP of 3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide is sourced from PubChem (CID 71588343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).