N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C19H14Cl2N2O2S2 — CID 1346348

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

N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 1346348) has the molecular formula C19H14Cl2N2O2S2 and a molecular weight of 437.37 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 1346348
• Molecular Formula: C19H14Cl2N2O2S2
• Molecular Weight: 437.37 g/mol
• Exact Mass: 435.99
• IUPAC Name: N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C19H14Cl2N2O2S2/c20-13-5-7-14(8-6-13)22-17(24)9-10-23-18(25)16(27-19(23)26)11-12-3-1-2-4-15(12)21/h1-8,11H,9-10H2,(H,22,24)/b16-11+
• InChIKey: VKIVWMRTLXYVLM-LFIBNONCSA-N
• XLogP: 5.22
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.37
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 1346348) is N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

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

The canonical SMILES for N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)Nc1ccc(Cl)cc1.

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

The InChIKey is VKIVWMRTLXYVLM-LFIBNONCSA-N. The full InChI is InChI=1S/C19H14Cl2N2O2S2/c20-13-5-7-14(8-6-13)22-17(24)9-10-23-18(25)16(27-19(23)26)11-12-3-1-2-4-15(12)21/h1-8,11H,9-10H2,(H,22,24)/b16-11+.

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

N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 437.37 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 1346348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).