2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C25H26Cl2N2O3S2 — CID 3289732

About 2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 3289732) has the molecular formula C25H26Cl2N2O3S2 and a molecular weight of 537.53 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 3289732
• Molecular Formula: C25H26Cl2N2O3S2
• Molecular Weight: 537.53 g/mol
• Exact Mass: 536.08
• IUPAC Name: 2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: CCCCCCCCOc1ccc(C=C2SC(=S)N(NC(=O)c3ccc(Cl)cc3Cl)C2=O)cc1
• InChI: InChI=1S/C25H26Cl2N2O3S2/c1-2-3-4-5-6-7-14-32-19-11-8-17(9-12-19)15-22-24(31)29(25(33)34-22)28-23(30)20-13-10-18(26)16-21(20)27/h8-13,15-16H,2-7,14H2,1H3,(H,28,30)
• InChIKey: UFIFTVUDXBKTBS-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	7.28
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': '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 2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 3289732) is 2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCCCCCCCOc1ccc(C=C2SC(=S)N(NC(=O)c3ccc(Cl)cc3Cl)C2=O)cc1.

What is the InChIKey of 2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is UFIFTVUDXBKTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O3S2/c1-2-3-4-5-6-7-14-32-19-11-8-17(9-12-19)15-22-24(31)29(25(33)34-22)28-23(30)20-13-10-18(26)16-21(20)27/h8-13,15-16H,2-7,14H2,1H3,(H,28,30).

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

2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 537.53 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 3289732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).