N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide

C21H20N2O4S2 — CID 27425588

About N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide

N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide (PubChem CID 27425588) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
• PubChem CID: 27425588
• Molecular Formula: C21H20N2O4S2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.09
• IUPAC Name: N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
• SMILES: COc1ccccc1/C=C1\SC(=S)N(CC(=O)N(CCO)c2ccccc2)C1=O
• InChI: InChI=1S/C21H20N2O4S2/c1-27-17-10-6-5-7-15(17)13-18-20(26)23(21(28)29-18)14-19(25)22(11-12-24)16-8-3-2-4-9-16/h2-10,13,24H,11-12,14H2,1H3/b18-13-
• InChIKey: YOSKLLXZTAOFDI-AQTBWJFISA-N
• XLogP: 2.92
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
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 N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide?

The IUPAC name of N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide (CID 27425588) is N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide.

What is the SMILES notation for N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide?

The canonical SMILES for N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide is COc1ccccc1/C=C1\SC(=S)N(CC(=O)N(CCO)c2ccccc2)C1=O.

What is the InChIKey of N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide?

The InChIKey is YOSKLLXZTAOFDI-AQTBWJFISA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-27-17-10-6-5-7-15(17)13-18-20(26)23(21(28)29-18)14-19(25)22(11-12-24)16-8-3-2-4-9-16/h2-10,13,24H,11-12,14H2,1H3/b18-13-.

What are the key properties of N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide?

N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide has a molecular weight of 428.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 27425588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).