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

C20H14N4O3S2 — CID 135416835

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

2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile (PubChem CID 135416835) has the molecular formula C20H14N4O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
• PubChem CID: 135416835
• Molecular Formula: C20H14N4O3S2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.05
• IUPAC Name: 2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
• SMILES: Cc1ccc(/N=C2\OC(=Cc3sc(=S)n(Cc4ccco4)c3O)N=C2C#N)cc1
• InChI: InChI=1S/C20H14N4O3S2/c1-12-4-6-13(7-5-12)22-18-15(10-21)23-17(27-18)9-16-19(25)24(20(28)29-16)11-14-3-2-8-26-14/h2-9,25H,11H2,1H3/b17-9?,22-18-
• InChIKey: TWTGRZBVEDNGPS-CEFYVPOPSA-N
• XLogP: 4.96
• TPSA: 96.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	4.96
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-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile (CID 135416835) is 2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile.

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

The canonical SMILES for 2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile is Cc1ccc(/N=C2\OC(=Cc3sc(=S)n(Cc4ccco4)c3O)N=C2C#N)cc1.

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

The InChIKey is TWTGRZBVEDNGPS-CEFYVPOPSA-N. The full InChI is InChI=1S/C20H14N4O3S2/c1-12-4-6-13(7-5-12)22-18-15(10-21)23-17(27-18)9-16-19(25)24(20(28)29-16)11-14-3-2-8-26-14/h2-9,25H,11H2,1H3/b17-9?,22-18-.

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

2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile has a molecular weight of 422.49 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 135416835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).