(2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C27H31NO5S2 — CID 98171617

About (2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

(2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 98171617) has the molecular formula C27H31NO5S2 and a molecular weight of 513.68 g/mol. Its IUPAC name is (2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• PubChem CID: 98171617
• Molecular Formula: C27H31NO5S2
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.16
• IUPAC Name: (2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• SMILES: CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C27H31NO5S2/c1-3-4-5-6-7-11-16-33-21-15-14-19(17-22(21)32-2)18-23-25(29)28(27(34)35-23)24(26(30)31)20-12-9-8-10-13-20/h8-10,12-15,17-18,24H,3-7,11,16H2,1-2H3,(H,30,31)/b23-18+/t24-/m1/s1
• InChIKey: FFMOCDDFFXMXNN-SGXRDAIWSA-N
• XLogP: 6.46
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	6.46
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': '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 (2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The IUPAC name of (2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 98171617) is (2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

What is the SMILES notation for (2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The canonical SMILES for (2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)cc1OC.

What is the InChIKey of (2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The InChIKey is FFMOCDDFFXMXNN-SGXRDAIWSA-N. The full InChI is InChI=1S/C27H31NO5S2/c1-3-4-5-6-7-11-16-33-21-15-14-19(17-22(21)32-2)18-23-25(29)28(27(34)35-23)24(26(30)31)20-12-9-8-10-13-20/h8-10,12-15,17-18,24H,3-7,11,16H2,1-2H3,(H,30,31)/b23-18+/t24-/m1/s1.

What are the key properties of (2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

(2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 513.68 g/mol, XLogP of 6.46, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 98171617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).