2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide

C21H19ClN2O4S2 — CID 56725025

About 2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide

2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide (PubChem CID 56725025) has the molecular formula C21H19ClN2O4S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide
• PubChem CID: 56725025
• Molecular Formula: C21H19ClN2O4S2
• Molecular Weight: 462.98 g/mol
• Exact Mass: 462.05
• IUPAC Name: 2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide
• SMILES: CN(CC(O)c1ccc(O)cc1)C(=O)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S
• InChI: InChI=1S/C21H19ClN2O4S2/c1-23(11-17(26)13-6-8-15(25)9-7-13)19(27)12-24-20(28)18(30-21(24)29)10-14-4-2-3-5-16(14)22/h2-10,17,25-26H,11-12H2,1H3/b18-10+
• InChIKey: FUVKIAWMUOSVPP-VCHYOVAHSA-N
• XLogP: 3.44
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.98
LogP ≤ 5	3.44
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 2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide?

The IUPAC name of 2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide (CID 56725025) is 2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide.

What is the SMILES notation for 2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide?

The canonical SMILES for 2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide is CN(CC(O)c1ccc(O)cc1)C(=O)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S.

What is the InChIKey of 2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide?

The InChIKey is FUVKIAWMUOSVPP-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H19ClN2O4S2/c1-23(11-17(26)13-6-8-15(25)9-7-13)19(27)12-24-20(28)18(30-21(24)29)10-14-4-2-3-5-16(14)22/h2-10,17,25-26H,11-12H2,1H3/b18-10+.

What are the key properties of 2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide?

2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide has a molecular weight of 462.98 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 56725025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).