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

C21H16N4O4S2 — CID 135829204

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

(2E)-5-(4-ethoxyphenyl)imino-2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile (PubChem CID 135829204) has the molecular formula C21H16N4O4S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is (2E)-5-(4-ethoxyphenyl)imino-2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: (2E)-5-(4-ethoxyphenyl)imino-2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile
• PubChem CID: 135829204
• Molecular Formula: C21H16N4O4S2
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.06
• IUPAC Name: (2E)-5-(4-ethoxyphenyl)imino-2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile
• SMILES: CCOc1ccc(/N=C2\O/C(=C/c3sc(=S)n(Cc4ccco4)c3O)N=C2C#N)cc1
• InChI: InChI=1S/C21H16N4O4S2/c1-2-27-14-7-5-13(6-8-14)23-19-16(11-22)24-18(29-19)10-17-20(26)25(21(30)31-17)12-15-4-3-9-28-15/h3-10,26H,2,12H2,1H3/b18-10+,23-19-
• InChIKey: HEGTYBFGAHUMMH-KKDZLWSLSA-N
• XLogP: 5.05
• TPSA: 105.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	5.05
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-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile?

The IUPAC name of (2E)-5-(4-ethoxyphenyl)imino-2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile (CID 135829204) is (2E)-5-(4-ethoxyphenyl)imino-2-[[3-(furan-2-ylmethyl)-4-hydroxy-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-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for (2E)-5-(4-ethoxyphenyl)imino-2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile is CCOc1ccc(/N=C2\O/C(=C/c3sc(=S)n(Cc4ccco4)c3O)N=C2C#N)cc1.

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

The InChIKey is HEGTYBFGAHUMMH-KKDZLWSLSA-N. The full InChI is InChI=1S/C21H16N4O4S2/c1-2-27-14-7-5-13(6-8-14)23-19-16(11-22)24-18(29-19)10-17-20(26)25(21(30)31-17)12-15-4-3-9-28-15/h3-10,26H,2,12H2,1H3/b18-10+,23-19-.

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

(2E)-5-(4-ethoxyphenyl)imino-2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile has a molecular weight of 452.52 g/mol, XLogP of 5.05, 6 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-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 135829204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).