(5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H27NO2S2 — CID 6528156

About (5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6528156) has the molecular formula C28H27NO2S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is (5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6528156
• Molecular Formula: C28H27NO2S2
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.15
• IUPAC Name: (5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc(C)cc3)SC2=S)cc1
• InChI: InChI=1S/C28H27NO2S2/c1-3-4-7-21-14-16-24(17-15-21)29-27(30)26(33-28(29)32)18-23-8-5-6-9-25(23)31-19-22-12-10-20(2)11-13-22/h5-6,8-18H,3-4,7,19H2,1-2H3/b26-18-
• InChIKey: MOPUBDZYXPIVNI-ITYLOYPMSA-N
• XLogP: 7.32
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	7.32
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)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6528156) is (5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccc(C)cc3)SC2=S)cc1.

What is the InChIKey of (5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MOPUBDZYXPIVNI-ITYLOYPMSA-N. The full InChI is InChI=1S/C28H27NO2S2/c1-3-4-7-21-14-16-24(17-15-21)29-27(30)26(33-28(29)32)18-23-8-5-6-9-25(23)31-19-22-12-10-20(2)11-13-22/h5-6,8-18H,3-4,7,19H2,1-2H3/b26-18-.

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

(5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.66 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-butylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6528156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).