N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide

C28H28N4O6S4 — CID 4756172

About N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide

N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide (PubChem CID 4756172) has the molecular formula C28H28N4O6S4 and a molecular weight of 644.82 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
• PubChem CID: 4756172
• Molecular Formula: C28H28N4O6S4
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.09
• IUPAC Name: N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
• SMILES: O=C1C(=C2SC(=S)N(CCC(=O)N(CCO)c3ccccc3)C2=O)SC(=S)N1CCC(=O)N(CCO)c1ccccc1
• InChI: InChI=1S/C28H28N4O6S4/c33-17-15-29(19-7-3-1-4-8-19)21(35)11-13-31-25(37)23(41-27(31)39)24-26(38)32(28(40)42-24)14-12-22(36)30(16-18-34)20-9-5-2-6-10-20/h1-10,33-34H,11-18H2
• InChIKey: OVLAPGZRIMREHG-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 121.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?

The IUPAC name of N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide (CID 4756172) is N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide.

What is the SMILES notation for N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?

The canonical SMILES for N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide is O=C1C(=C2SC(=S)N(CCC(=O)N(CCO)c3ccccc3)C2=O)SC(=S)N1CCC(=O)N(CCO)c1ccccc1.

What is the InChIKey of N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?

The InChIKey is OVLAPGZRIMREHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O6S4/c33-17-15-29(19-7-3-1-4-8-19)21(35)11-13-31-25(37)23(41-27(31)39)24-26(38)32(28(40)42-24)14-12-22(36)30(16-18-34)20-9-5-2-6-10-20/h1-10,33-34H,11-18H2.

What are the key properties of N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?

N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide has a molecular weight of 644.82 g/mol, XLogP of 2.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-3-[5-[3-[3-[N-(2-hydroxyethyl)anilino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide is sourced from PubChem (CID 4756172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).