5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid

C14H12FNO3S — CID 21082354

IUPAC5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid
SMILESC/C=N/OC(c1ccc(F)cc1)c1ccc(C(=O)O)s1
InChIInChI=1S/C14H12FNO3S/c1-2-16-19-13(9-3-5-10(15)6-4-9)11-7-8-12(20-11)14(17)18/h2-8,13H,1H3,(H,17,18)/b16-2+
InChIKeyCUVPJBQARCGHOY-APQPDGGLSA-N
MW293.32 g/mol
LogP3.70
Rot. Bonds5

About 5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid

5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid (PubChem CID 21082354) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid
PubChem CID21082354
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid
SMILESC/C=N/OC(c1ccc(F)cc1)c1ccc(C(=O)O)s1
InChIInChI=1S/C14H12FNO3S/c1-2-16-19-13(9-3-5-10(15)6-4-9)11-7-8-12(20-11)14(17)18/h2-8,13H,1H3,(H,17,18)/b16-2+
InChIKeyCUVPJBQARCGHOY-APQPDGGLSA-N
XLogP3.70
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid
CID 21082355
5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid
CID 173174486
5-[(1S)-1-aminoethyl]thiophene-2-carboxylic acid
CID 92763509
5-[(1R)-1-aminoethyl]thiophene-2-carboxylic acid
CID 58418334
5-benzhydrylthiophene-2-carboxylic acid
CID 59775040
5-(1-amino-2-methylpropyl)thiophene-2-carboxylic acid
CID 55272746
5-[(1S)-1-aminopropyl]thiophene-2-carboxylic acid
CID 55270481
5-(2,2-dimethyl-1-sulfanylpropyl)thiophene-2-carboxylic acid
CID 87537719
5-(2-methylpropanoyl)thiophene-2-carboxylic acid
CID 59462743
5-(3-chloro-1,2-dihydroxypropyl)thiophene-2-carboxylic acid
CID 171861620
4-[bis(4-fluorophenyl)methoxy]-1-methylpiperidine;(E)-but-2-enedioic acid
CID 19874421
4-[bis(4-fluorophenyl)methoxy]-1-methylpiperidine;but-2-enedioic acid
CID 67831676

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid (CID 21082354) is 5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid is C/C=N/OC(c1ccc(F)cc1)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid?
The InChIKey is CUVPJBQARCGHOY-APQPDGGLSA-N. The full InChI is InChI=1S/C14H12FNO3S/c1-2-16-19-13(9-3-5-10(15)6-4-9)11-7-8-12(20-11)14(17)18/h2-8,13H,1H3,(H,17,18)/b16-2+.
What are the key properties of 5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid?
5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 21082354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).