(2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile

C25H22N4O4S2 — CID 135829225

About (2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile

(2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile (PubChem CID 135829225) has the molecular formula C25H22N4O4S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: (2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile
• PubChem CID: 135829225
• Molecular Formula: C25H22N4O4S2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.11
• IUPAC Name: (2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile
• SMILES: CCOc1ccc(/N=C2\O/C(=C/c3sc(=S)n(CCc4ccc(OC)cc4)c3O)N=C2C#N)cc1
• InChI: InChI=1S/C25H22N4O4S2/c1-3-32-19-10-6-17(7-11-19)27-23-20(15-26)28-22(33-23)14-21-24(30)29(25(34)35-21)13-12-16-4-8-18(31-2)9-5-16/h4-11,14,30H,3,12-13H2,1-2H3/b22-14+,27-23-
• InChIKey: SDILNBCCGDWJNE-BJGRWJNTSA-N
• XLogP: 5.66
• TPSA: 101.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile?

The IUPAC name of (2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile (CID 135829225) is (2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for (2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for (2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile is CCOc1ccc(/N=C2\O/C(=C/c3sc(=S)n(CCc4ccc(OC)cc4)c3O)N=C2C#N)cc1.

What is the InChIKey of (2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile?

The InChIKey is SDILNBCCGDWJNE-BJGRWJNTSA-N. The full InChI is InChI=1S/C25H22N4O4S2/c1-3-32-19-10-6-17(7-11-19)27-23-20(15-26)28-22(33-23)14-21-24(30)29(25(34)35-21)13-12-16-4-8-18(31-2)9-5-16/h4-11,14,30H,3,12-13H2,1-2H3/b22-14+,27-23-.

What are the key properties of (2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile?

(2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile has a molecular weight of 506.61 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 135829225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).