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

C25H29NO4S2 — CID 42531130

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

(5E)-5-[[4-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 42531130) has the molecular formula C25H29NO4S2 and a molecular weight of 471.64 g/mol. Its IUPAC name is (5E)-5-[[4-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 42531130
• Molecular Formula: C25H29NO4S2
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.15
• IUPAC Name: (5E)-5-[[4-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@H](C)c1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2OC)cc1
• InChI: InChI=1S/C25H29NO4S2/c1-5-17(2)19-8-10-20(11-9-19)29-13-6-14-30-21-12-7-18(15-22(21)28-4)16-23-24(27)26(3)25(31)32-23/h7-12,15-17H,5-6,13-14H2,1-4H3/b23-16+/t17-/m0/s1
• InChIKey: WOSLQEMQDDCOQG-CSUZIONRSA-N
• XLogP: 5.89
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	5.89
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': '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-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 42531130) is (5E)-5-[[4-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[4-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@H](C)c1ccc(OCCCOc2ccc(/C=C3/SC(=S)N(C)C3=O)cc2OC)cc1.

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

The InChIKey is WOSLQEMQDDCOQG-CSUZIONRSA-N. The full InChI is InChI=1S/C25H29NO4S2/c1-5-17(2)19-8-10-20(11-9-19)29-13-6-14-30-21-12-7-18(15-22(21)28-4)16-23-24(27)26(3)25(31)32-23/h7-12,15-17H,5-6,13-14H2,1-4H3/b23-16+/t17-/m0/s1.

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

(5E)-5-[[4-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 471.64 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 42531130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).