(5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C26H31NO4S2 — CID 51663720

About (5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 51663720) has the molecular formula C26H31NO4S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is (5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 51663720
• Molecular Formula: C26H31NO4S2
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.17
• IUPAC Name: (5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@@H](C)c1ccc(OCCCOc2c(/C=C3\SC(=S)N(CC)C3=O)cccc2OC)cc1
• InChI: InChI=1S/C26H31NO4S2/c1-5-18(3)19-11-13-21(14-12-19)30-15-8-16-31-24-20(9-7-10-22(24)29-4)17-23-25(28)27(6-2)26(32)33-23/h7,9-14,17-18H,5-6,8,15-16H2,1-4H3/b23-17-/t18-/m1/s1
• InChIKey: OICJCZRPDLFEAC-CNGOPUHISA-N
• XLogP: 6.28
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	6.28
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 (5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 51663720) is (5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)c1ccc(OCCCOc2c(/C=C3\SC(=S)N(CC)C3=O)cccc2OC)cc1.

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

The InChIKey is OICJCZRPDLFEAC-CNGOPUHISA-N. The full InChI is InChI=1S/C26H31NO4S2/c1-5-18(3)19-11-13-21(14-12-19)30-15-8-16-31-24-20(9-7-10-22(24)29-4)17-23-25(28)27(6-2)26(32)33-23/h7,9-14,17-18H,5-6,8,15-16H2,1-4H3/b23-17-/t18-/m1/s1.

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

(5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 485.67 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[3-[4-[(2R)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 51663720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).