ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate

C21H16FNO5S — CID 135940342

IUPACethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1cccc(F)c1
InChIInChI=1S/C21H16FNO5S/c1-2-26-21(25)18-19(24)17(9-12-6-7-15-16(8-12)28-11-27-15)29-20(18)23-14-5-3-4-13(22)10-14/h3-10,24H,2,11H2,1H3/b17-9+,23-20-
InChIKeyHPHHKFJQYQVUSO-FGVPMPITSA-N
MW413.43 g/mol
LogP4.75
Rot. Bonds4

About ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate

ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 135940342) has the molecular formula C21H16FNO5S and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID135940342
Molecular FormulaC21H16FNO5S
Molecular Weight413.43 g/mol
Exact Mass413.07
IUPAC Nameethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1cccc(F)c1
InChIInChI=1S/C21H16FNO5S/c1-2-26-21(25)18-19(24)17(9-12-6-7-15-16(8-12)28-11-27-15)29-20(18)23-14-5-3-4-13(22)10-14/h3-10,24H,2,11H2,1H3/b17-9+,23-20-
InChIKeyHPHHKFJQYQVUSO-FGVPMPITSA-N
XLogP4.75
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940027
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940351
methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135495531
methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 171136389
methyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-hydroxy-2-(3-nitrophenyl)iminothiophene-3-carboxylate
CID 135940060
ethyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]thiophene-3-carboxylate
CID 171136087
ethyl (5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135675098
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136061
ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121165
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061
ethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(3-nitrophenyl)methylidene]thiophene-3-carboxylate
CID 135675095
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (CID 135940342) is ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1cccc(F)c1.
What is the InChIKey of ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is HPHHKFJQYQVUSO-FGVPMPITSA-N. The full InChI is InChI=1S/C21H16FNO5S/c1-2-26-21(25)18-19(24)17(9-12-6-7-15-16(8-12)28-11-27-15)29-20(18)23-14-5-3-4-13(22)10-14/h3-10,24H,2,11H2,1H3/b17-9+,23-20-.
What are the key properties of ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135940342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).