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

C22H21NO6S — CID 135447368

IUPACethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C22H21NO6S/c1-4-29-22(26)18-20(25)17(30-21(18)23-14-8-6-5-7-9-14)12-13-10-15(27-2)19(24)16(11-13)28-3/h5-12,24-25H,4H2,1-3H3/b17-12-,23-21-
InChIKeyHLBYJNVUQHHEQF-FTONFVTGSA-N
MW427.48 g/mol
LogP4.60
Rot. Bonds6

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

ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 135447368) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID135447368
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Nameethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C22H21NO6S/c1-4-29-22(26)18-20(25)17(30-21(18)23-14-8-6-5-7-9-14)12-13-10-15(27-2)19(24)16(11-13)28-3/h5-12,24-25H,4H2,1-3H3/b17-12-,23-21-
InChIKeyHLBYJNVUQHHEQF-FTONFVTGSA-N
XLogP4.60
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (CID 135447368) is ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is HLBYJNVUQHHEQF-FTONFVTGSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-4-29-22(26)18-20(25)17(30-21(18)23-14-8-6-5-7-9-14)12-13-10-15(27-2)19(24)16(11-13)28-3/h5-12,24-25H,4H2,1-3H3/b17-12-,23-21-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135447368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).