methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate

C22H20FNO6S — CID 135939922

IUPACmethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(OC)c2OC)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C22H20FNO6S/c1-27-15-10-5-12(19(28-2)20(15)29-3)11-16-18(25)17(22(26)30-4)21(31-16)24-14-8-6-13(23)7-9-14/h5-11,25H,1-4H3/b16-11+,24-21-
InChIKeySZMRIEIWFGKYIH-BVQYLREZSA-N
MW445.47 g/mol
LogP4.65
Rot. Bonds6

About methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate

methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135939922) has the molecular formula C22H20FNO6S and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135939922
Molecular FormulaC22H20FNO6S
Molecular Weight445.47 g/mol
Exact Mass445.10
IUPAC Namemethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(OC)c2OC)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C22H20FNO6S/c1-27-15-10-5-12(19(28-2)20(15)29-3)11-16-18(25)17(22(26)30-4)21(31-16)24-14-8-6-13(23)7-9-14/h5-11,25H,1-4H3/b16-11+,24-21-
InChIKeySZMRIEIWFGKYIH-BVQYLREZSA-N
XLogP4.65
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136496
methyl (5E)-4-hydroxy-2-(3-methylphenyl)imino-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940000
methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 171129386
methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 171136093
methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
CID 135503354
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136374
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135939932
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135939921
ethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940129
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136353
methyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135903681
methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136096

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate (CID 135939922) is methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccc(OC)c(OC)c2OC)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is SZMRIEIWFGKYIH-BVQYLREZSA-N. The full InChI is InChI=1S/C22H20FNO6S/c1-27-15-10-5-12(19(28-2)20(15)29-3)11-16-18(25)17(22(26)30-4)21(31-16)24-14-8-6-13(23)7-9-14/h5-11,25H,1-4H3/b16-11+,24-21-.
What are the key properties of methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate?
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135939922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).