2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile

C18H16N4O3S2 — CID 135401748

About 2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile

2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile (PubChem CID 135401748) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
• PubChem CID: 135401748
• Molecular Formula: C18H16N4O3S2
• Molecular Weight: 400.49 g/mol
• Exact Mass: 400.07
• IUPAC Name: 2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
• SMILES: COCCn1c(O)c(C=C2N=C(C#N)/C(=N/c3ccc(C)cc3)O2)sc1=S
• InChI: InChI=1S/C18H16N4O3S2/c1-11-3-5-12(6-4-11)20-16-13(10-19)21-15(25-16)9-14-17(23)22(7-8-24-2)18(26)27-14/h3-6,9,23H,7-8H2,1-2H3/b15-9?,20-16-
• InChIKey: OAOMNCGXSKLXOX-NZPBFXLSSA-N
• XLogP: 3.96
• TPSA: 92.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.49
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile (CID 135401748) is 2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile.

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

The canonical SMILES for 2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile is COCCn1c(O)c(C=C2N=C(C#N)/C(=N/c3ccc(C)cc3)O2)sc1=S.

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

The InChIKey is OAOMNCGXSKLXOX-NZPBFXLSSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-11-3-5-12(6-4-11)20-16-13(10-19)21-15(25-16)9-14-17(23)22(7-8-24-2)18(26)27-14/h3-6,9,23H,7-8H2,1-2H3/b15-9?,20-16-.

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

2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile has a molecular weight of 400.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 135401748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).