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

C24H27NO3S2 — CID 2234733

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

(5Z)-5-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2234733) has the molecular formula C24H27NO3S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is (5Z)-5-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2234733
• Molecular Formula: C24H27NO3S2
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.14
• IUPAC Name: (5Z)-5-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@@H](C)c1ccccc1OCCCOc1cccc(/C=C2\SC(=S)N(C)C2=O)c1
• InChI: InChI=1S/C24H27NO3S2/c1-4-17(2)20-11-5-6-12-21(20)28-14-8-13-27-19-10-7-9-18(15-19)16-22-23(26)25(3)24(29)30-22/h5-7,9-12,15-17H,4,8,13-14H2,1-3H3/b22-16-/t17-/m1/s1
• InChIKey: FUORUULZHCKFKL-VULIGXMUSA-N
• XLogP: 5.88
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	5.88
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': '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-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2234733) is (5Z)-5-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)c1ccccc1OCCCOc1cccc(/C=C2\SC(=S)N(C)C2=O)c1.

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

The InChIKey is FUORUULZHCKFKL-VULIGXMUSA-N. The full InChI is InChI=1S/C24H27NO3S2/c1-4-17(2)20-11-5-6-12-21(20)28-14-8-13-27-19-10-7-9-18(15-19)16-22-23(26)25(3)24(29)30-22/h5-7,9-12,15-17H,4,8,13-14H2,1-3H3/b22-16-/t17-/m1/s1.

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

(5Z)-5-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.62 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[3-[2-[(2R)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2234733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).