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

C23H18N4O3S2 — CID 135858325

IUPAC2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(/N=C2\OC(=Cc3sc(=S)n(Cc4ccccc4)c3O)N=C2C#N)cc1
InChIInChI=1S/C23H18N4O3S2/c1-2-29-17-10-8-16(9-11-17)25-21-18(13-24)26-20(30-21)12-19-22(28)27(23(31)32-19)14-15-6-4-3-5-7-15/h3-12,28H,2,14H2,1H3/b20-12?,25-21-
InChIKeyIYNWDMIVWDYCDE-OSWXCAMLSA-N
MW462.56 g/mol
LogP5.46
Rot. Bonds6

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

2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile (PubChem CID 135858325) has the molecular formula C23H18N4O3S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile
PubChem CID135858325
Molecular FormulaC23H18N4O3S2
Molecular Weight462.56 g/mol
Exact Mass462.08
IUPAC Name2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(/N=C2\OC(=Cc3sc(=S)n(Cc4ccccc4)c3O)N=C2C#N)cc1
InChIInChI=1S/C23H18N4O3S2/c1-2-29-17-10-8-16(9-11-17)25-21-18(13-24)26-20(30-21)12-19-22(28)27(23(31)32-19)14-15-6-4-3-5-7-15/h3-12,28H,2,14H2,1H3/b20-12?,25-21-
InChIKeyIYNWDMIVWDYCDE-OSWXCAMLSA-N
XLogP5.46
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile (CID 135858325) is 2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile is CCOc1ccc(/N=C2\OC(=Cc3sc(=S)n(Cc4ccccc4)c3O)N=C2C#N)cc1.
What is the InChIKey of 2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile?
The InChIKey is IYNWDMIVWDYCDE-OSWXCAMLSA-N. The full InChI is InChI=1S/C23H18N4O3S2/c1-2-29-17-10-8-16(9-11-17)25-21-18(13-24)26-20(30-21)12-19-22(28)27(23(31)32-19)14-15-6-4-3-5-7-15/h3-12,28H,2,14H2,1H3/b20-12?,25-21-.
What are the key properties of 2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile?
2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile has a molecular weight of 462.56 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 135858325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).