ethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate

C20H16FNO3S — CID 135438955

IUPACethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C20H16FNO3S/c1-2-25-20(24)17-18(23)16(12-13-6-4-3-5-7-13)26-19(17)22-15-10-8-14(21)9-11-15/h3-12,23H,2H2,1H3/b16-12-,22-19-
InChIKeyFJAGGKSESHXKHM-AAMDCLCLSA-N
MW369.42 g/mol
LogP5.02
Rot. Bonds4

About ethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 135438955) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID135438955
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC Nameethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C20H16FNO3S/c1-2-25-20(24)17-18(23)16(12-13-6-4-3-5-7-13)26-19(17)22-15-10-8-14(21)9-11-15/h3-12,23H,2H2,1H3/b16-12-,22-19-
InChIKeyFJAGGKSESHXKHM-AAMDCLCLSA-N
XLogP5.02
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate (CID 135438955) is ethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccccc2)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of ethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is FJAGGKSESHXKHM-AAMDCLCLSA-N. The full InChI is InChI=1S/C20H16FNO3S/c1-2-25-20(24)17-18(23)16(12-13-6-4-3-5-7-13)26-19(17)22-15-10-8-14(21)9-11-15/h3-12,23H,2H2,1H3/b16-12-,22-19-.
What are the key properties of ethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-benzylidene-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135438955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).