2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide

C21H19ClN2O3S2 — CID 4899159

About 2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide

2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide (PubChem CID 4899159) has the molecular formula C21H19ClN2O3S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
• PubChem CID: 4899159
• Molecular Formula: C21H19ClN2O3S2
• Molecular Weight: 446.98 g/mol
• Exact Mass: 446.05
• IUPAC Name: 2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
• SMILES: O=C(CN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NC(CO)Cc1ccccc1
• InChI: InChI=1S/C21H19ClN2O3S2/c22-17-9-5-4-8-15(17)11-18-20(27)24(21(28)29-18)12-19(26)23-16(13-25)10-14-6-2-1-3-7-14/h1-9,11,16,25H,10,12-13H2,(H,23,26)
• InChIKey: OGGADJMKDNAVSK-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.98
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide?

The IUPAC name of 2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide (CID 4899159) is 2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide.

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

The canonical SMILES for 2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide is O=C(CN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NC(CO)Cc1ccccc1.

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

The InChIKey is OGGADJMKDNAVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S2/c22-17-9-5-4-8-15(17)11-18-20(27)24(21(28)29-18)12-19(26)23-16(13-25)10-14-6-2-1-3-7-14/h1-9,11,16,25H,10,12-13H2,(H,23,26).

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

2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide has a molecular weight of 446.98 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide is sourced from PubChem (CID 4899159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).