propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C27H25NO4S2 — CID 19198274

About propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198274) has the molecular formula C27H25NO4S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19198274
• Molecular Formula: C27H25NO4S2
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.12
• IUPAC Name: propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C\c2c(OCC)ccc3ccccc23)SC1=S
• InChI: InChI=1S/C27H25NO4S2/c1-3-16-32-26(30)24(19-11-6-5-7-12-19)28-25(29)23(34-27(28)33)17-21-20-13-9-8-10-18(20)14-15-22(21)31-4-2/h5-15,17,24H,3-4,16H2,1-2H3/b23-17+
• InChIKey: RMFAXRMBSTXCBQ-HAVVHWLPSA-N
• XLogP: 6.13
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
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 propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198274) is propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

What is the SMILES notation for propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The canonical SMILES for propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C\c2c(OCC)ccc3ccccc23)SC1=S.

What is the InChIKey of propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The InChIKey is RMFAXRMBSTXCBQ-HAVVHWLPSA-N. The full InChI is InChI=1S/C27H25NO4S2/c1-3-16-32-26(30)24(19-11-6-5-7-12-19)28-25(29)23(34-27(28)33)17-21-20-13-9-8-10-18(20)14-15-22(21)31-4-2/h5-15,17,24H,3-4,16H2,1-2H3/b23-17+.

What are the key properties of propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 491.63 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[(5E)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).