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

C24H18ClNO5S2 — CID 78153652

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

3-hydroxypropyl 3-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 78153652) has the molecular formula C24H18ClNO5S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 3-hydroxypropyl 3-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: 3-hydroxypropyl 3-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• PubChem CID: 78153652
• Molecular Formula: C24H18ClNO5S2
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.03
• IUPAC Name: 3-hydroxypropyl 3-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
• SMILES: O=C(OCCCO)c1cccc(N2C(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)SC2=S)c1
• InChI: InChI=1S/C24H18ClNO5S2/c25-19-8-2-1-7-18(19)20-10-9-17(31-20)14-21-22(28)26(24(32)33-21)16-6-3-5-15(13-16)23(29)30-12-4-11-27/h1-3,5-10,13-14,27H,4,11-12H2
• InChIKey: JGOIDAUVPJSXAE-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-hydroxypropyl 3-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?

The IUPAC name of 3-hydroxypropyl 3-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 78153652) is 3-hydroxypropyl 3-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

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

The canonical SMILES for 3-hydroxypropyl 3-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is O=C(OCCCO)c1cccc(N2C(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)SC2=S)c1.

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

The InChIKey is JGOIDAUVPJSXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO5S2/c25-19-8-2-1-7-18(19)20-10-9-17(31-20)14-21-22(28)26(24(32)33-21)16-6-3-5-15(13-16)23(29)30-12-4-11-27/h1-3,5-10,13-14,27H,4,11-12H2.

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

3-hydroxypropyl 3-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 500.00 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl 3-[5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 78153652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).