2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C27H23ClN2O4S2 — CID 19200243

About 2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19200243) has the molecular formula C27H23ClN2O4S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is 2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 19200243
• Molecular Formula: C27H23ClN2O4S2
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.08
• IUPAC Name: 2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C27H23ClN2O4S2/c1-3-33-23-14-18(11-12-22(23)34-16-19-8-6-7-17(2)13-19)15-24-26(32)30(27(35)36-24)29-25(31)20-9-4-5-10-21(20)28/h4-15H,3,16H2,1-2H3,(H,29,31)/b24-15+
• InChIKey: NDGUMGJHQLLCRW-BUVRLJJBSA-N
• XLogP: 6.17
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	6.17
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 19200243) is 2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1OCc1cccc(C)c1.

What is the InChIKey of 2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is NDGUMGJHQLLCRW-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H23ClN2O4S2/c1-3-33-23-14-18(11-12-22(23)34-16-19-8-6-7-17(2)13-19)15-24-26(32)30(27(35)36-24)29-25(31)20-9-4-5-10-21(20)28/h4-15H,3,16H2,1-2H3,(H,29,31)/b24-15+.

What are the key properties of 2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 539.08 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 19200243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).