2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid

C20H18ClNO4S2 — CID 4514658

About 2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid

2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid (PubChem CID 4514658) has the molecular formula C20H18ClNO4S2 and a molecular weight of 435.95 g/mol. Its IUPAC name is 2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
• PubChem CID: 4514658
• Molecular Formula: C20H18ClNO4S2
• Molecular Weight: 435.95 g/mol
• Exact Mass: 435.04
• IUPAC Name: 2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
• SMILES: CC(C)CC(C(=O)O)N1C(=O)C(=Cc2ccc(-c3ccccc3Cl)o2)SC1=S
• InChI: InChI=1S/C20H18ClNO4S2/c1-11(2)9-15(19(24)25)22-18(23)17(28-20(22)27)10-12-7-8-16(26-12)13-5-3-4-6-14(13)21/h3-8,10-11,15H,9H2,1-2H3,(H,24,25)
• InChIKey: UOQKIMZCLURQLW-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.95
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
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-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid?

The IUPAC name of 2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid (CID 4514658) is 2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid.

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

The canonical SMILES for 2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)C(=Cc2ccc(-c3ccccc3Cl)o2)SC1=S.

What is the InChIKey of 2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid?

The InChIKey is UOQKIMZCLURQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S2/c1-11(2)9-15(19(24)25)22-18(23)17(28-20(22)27)10-12-7-8-16(26-12)13-5-3-4-6-14(13)21/h3-8,10-11,15H,9H2,1-2H3,(H,24,25).

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

2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid has a molecular weight of 435.95 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid is sourced from PubChem (CID 4514658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).