(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H23NO3S2 — CID 2132043

About (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2132043) has the molecular formula C26H23NO3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2132043
• Molecular Formula: C26H23NO3S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.11
• IUPAC Name: (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N([C@H](C)c3ccccc3)C2=O)ccc1OCc1ccccc1
• InChI: InChI=1S/C26H23NO3S2/c1-18(21-11-7-4-8-12-21)27-25(28)24(32-26(27)31)16-20-13-14-22(23(15-20)29-2)30-17-19-9-5-3-6-10-19/h3-16,18H,17H2,1-2H3/b24-16+/t18-/m1/s1
• InChIKey: DBRGMJOWMPUXHT-WCIBBKAISA-N
• XLogP: 6.24
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
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 (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2132043) is (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N([C@H](C)c3ccccc3)C2=O)ccc1OCc1ccccc1.

What is the InChIKey of (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DBRGMJOWMPUXHT-WCIBBKAISA-N. The full InChI is InChI=1S/C26H23NO3S2/c1-18(21-11-7-4-8-12-21)27-25(28)24(32-26(27)31)16-20-13-14-22(23(15-20)29-2)30-17-19-9-5-3-6-10-19/h3-16,18H,17H2,1-2H3/b24-16+/t18-/m1/s1.

What are the key properties of (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 461.61 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2132043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).