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

C19H19ClN4O2S2 — CID 4971498

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

3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide (PubChem CID 4971498) has the molecular formula C19H19ClN4O2S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
• PubChem CID: 4971498
• Molecular Formula: C19H19ClN4O2S2
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.06
• IUPAC Name: 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
• SMILES: O=C(CCN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NCCCn1ccnc1
• InChI: InChI=1S/C19H19ClN4O2S2/c20-15-5-2-1-4-14(15)12-16-18(26)24(19(27)28-16)10-6-17(25)22-7-3-9-23-11-8-21-13-23/h1-2,4-5,8,11-13H,3,6-7,9-10H2,(H,22,25)
• InChIKey: AZQFZFYYPXPNGH-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	3.33
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': 'Aliphatic_long_chain', '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 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide?

The IUPAC name of 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide (CID 4971498) is 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide.

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

The canonical SMILES for 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide is O=C(CCN1C(=O)C(=Cc2ccccc2Cl)SC1=S)NCCCn1ccnc1.

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

The InChIKey is AZQFZFYYPXPNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S2/c20-15-5-2-1-4-14(15)12-16-18(26)24(19(27)28-16)10-6-17(25)22-7-3-9-23-11-8-21-13-23/h1-2,4-5,8,11-13H,3,6-7,9-10H2,(H,22,25).

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

3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide has a molecular weight of 434.97 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide is sourced from PubChem (CID 4971498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).