methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate

C21H18FNO5S — CID 135940026

IUPACmethyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2cc(OC)cc(OC)c2)S/C1=N\c1cccc(F)c1
InChIInChI=1S/C21H18FNO5S/c1-26-15-7-12(8-16(11-15)27-2)9-17-19(24)18(21(25)28-3)20(29-17)23-14-6-4-5-13(22)10-14/h4-11,24H,1-3H3/b17-9+,23-20-
InChIKeyBYBQLKJYMUTRJX-FGVPMPITSA-N
MW415.44 g/mol
LogP4.65
Rot. Bonds5

About methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate

methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 135940026) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID135940026
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Namemethyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2cc(OC)cc(OC)c2)S/C1=N\c1cccc(F)c1
InChIInChI=1S/C21H18FNO5S/c1-26-15-7-12(8-16(11-15)27-2)9-17-19(24)18(21(25)28-3)20(29-17)23-14-6-4-5-13(22)10-14/h4-11,24H,1-3H3/b17-9+,23-20-
InChIKeyBYBQLKJYMUTRJX-FGVPMPITSA-N
XLogP4.65
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (CID 135940026) is methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2cc(OC)cc(OC)c2)S/C1=N\c1cccc(F)c1.
What is the InChIKey of methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is BYBQLKJYMUTRJX-FGVPMPITSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-26-15-7-12(8-16(11-15)27-2)9-17-19(24)18(21(25)28-3)20(29-17)23-14-6-4-5-13(22)10-14/h4-11,24H,1-3H3/b17-9+,23-20-.
What are the key properties of methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[(3,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135940026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).