(5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H23NO3S2 — CID 2277541

About (5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2277541) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is (5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2277541
• Molecular Formula: C22H23NO3S2
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.11
• IUPAC Name: (5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/SC(=S)NC3=O)cc2)cc1
• InChI: InChI=1S/C22H23NO3S2/c1-3-15(2)17-6-10-19(11-7-17)26-13-12-25-18-8-4-16(5-9-18)14-20-21(24)23-22(27)28-20/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,24,27)/b20-14+/t15-/m0/s1
• InChIKey: UAGWMVZZCFOGHA-AUQXIXNCSA-N
• XLogP: 5.15
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	5.15
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 (5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2277541) is (5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@H](C)c1ccc(OCCOc2ccc(/C=C3/SC(=S)NC3=O)cc2)cc1.

What is the InChIKey of (5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is UAGWMVZZCFOGHA-AUQXIXNCSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-3-15(2)17-6-10-19(11-7-17)26-13-12-25-18-8-4-16(5-9-18)14-20-21(24)23-22(27)28-20/h4-11,14-15H,3,12-13H2,1-2H3,(H,23,24,27)/b20-14+/t15-/m0/s1.

What are the key properties of (5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 413.56 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2277541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).