ethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

C20H17NO4S — CID 135418633

IUPACethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H17NO4S/c1-2-25-20(24)17-18(23)16(12-13-7-6-10-15(22)11-13)26-19(17)21-14-8-4-3-5-9-14/h3-12,22-23H,2H2,1H3/b16-12-,21-19-
InChIKeyFBLHNBBDGFFXMD-XLYLYLGSSA-N
MW367.43 g/mol
LogP4.59
Rot. Bonds4

About ethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 135418633) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID135418633
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Nameethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C20H17NO4S/c1-2-25-20(24)17-18(23)16(12-13-7-6-10-15(22)11-13)26-19(17)21-14-8-4-3-5-9-14/h3-12,22-23H,2H2,1H3/b16-12-,21-19-
InChIKeyFBLHNBBDGFFXMD-XLYLYLGSSA-N
XLogP4.59
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
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 (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (CID 135418633) is ethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is FBLHNBBDGFFXMD-XLYLYLGSSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-2-25-20(24)17-18(23)16(12-13-7-6-10-15(22)11-13)26-19(17)21-14-8-4-3-5-9-14/h3-12,22-23H,2H2,1H3/b16-12-,21-19-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135418633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).