(5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H25NO2S2 — CID 39911233

About (5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 39911233) has the molecular formula C23H25NO2S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 39911233
• Molecular Formula: C23H25NO2S2
• Molecular Weight: 411.59 g/mol
• Exact Mass: 411.13
• IUPAC Name: (5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)CCOc1ccc(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C23H25NO2S2/c1-16(2)13-14-26-20-11-9-18(10-12-20)15-21-22(25)24(23(27)28-21)17(3)19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3/b21-15-/t17-/m1/s1
• InChIKey: FOIWUJJUXGJNSI-VKZJTJHYSA-N
• XLogP: 6.07
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 39911233) is (5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CCOc1ccc(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FOIWUJJUXGJNSI-VKZJTJHYSA-N. The full InChI is InChI=1S/C23H25NO2S2/c1-16(2)13-14-26-20-11-9-18(10-12-20)15-21-22(25)24(23(27)28-21)17(3)19-7-5-4-6-8-19/h4-12,15-17H,13-14H2,1-3H3/b21-15-/t17-/m1/s1.

What are the key properties of (5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.59 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(3-methylbutoxy)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 39911233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).