ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

C21H19NO3S2 — CID 135447654

IUPACethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(SC)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19NO3S2/c1-3-25-21(24)18-19(23)17(13-14-9-11-16(26-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,23H,3H2,1-2H3/b17-13+,22-20-
InChIKeyOBCBYSQRJZELSJ-CWOOXZEWSA-N
MW397.52 g/mol
LogP5.60
Rot. Bonds5

About ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 135447654) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID135447654
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Nameethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(SC)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19NO3S2/c1-3-25-21(24)18-19(23)17(13-14-9-11-16(26-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,23H,3H2,1-2H3/b17-13+,22-20-
InChIKeyOBCBYSQRJZELSJ-CWOOXZEWSA-N
XLogP5.60
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (CID 135447654) is ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccc(SC)cc2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is OBCBYSQRJZELSJ-CWOOXZEWSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-3-25-21(24)18-19(23)17(13-14-9-11-16(26-2)12-10-14)27-20(18)22-15-7-5-4-6-8-15/h4-13,23H,3H2,1-2H3/b17-13+,22-20-.
What are the key properties of ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-4-hydroxy-5-[(4-methylsulfanylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135447654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).