methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate

C18H13FN2O3S — CID 135939921

IUPACmethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccccn2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C18H13FN2O3S/c1-24-18(23)15-16(22)14(10-13-4-2-3-9-20-13)25-17(15)21-12-7-5-11(19)6-8-12/h2-10,22H,1H3/b14-10+,21-17-
InChIKeyZFKNZDNZLCTCBN-GGYOASSPSA-N
MW356.38 g/mol
LogP4.02
Rot. Bonds3

About methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate

methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate (PubChem CID 135939921) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
PubChem CID135939921
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Namemethyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccccn2)S/C1=N\c1ccc(F)cc1
InChIInChI=1S/C18H13FN2O3S/c1-24-18(23)15-16(22)14(10-13-4-2-3-9-20-13)25-17(15)21-12-7-5-11(19)6-8-12/h2-10,22H,1H3/b14-10+,21-17-
InChIKeyZFKNZDNZLCTCBN-GGYOASSPSA-N
XLogP4.02
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,4-dimethoxyphenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 171136250
ethyl 4-hydroxy-2-phenylimino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135435532
methyl 2-(4-fluorophenyl)imino-5-(furan-2-ylmethylidene)-4-hydroxythiophene-3-carboxylate
CID 135503354
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(4-hydroxy-3-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135939932
methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 171136093
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135939922
methyl 2-(4-fluorophenyl)imino-4-hydroxy-5-[(2,3,4-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136496
ethyl 2-(2-chlorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 171136388
ethyl (5E)-4-hydroxy-2-(3-nitrophenyl)imino-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate
CID 135924753
methyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135903681
methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940091
methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135903651

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
The IUPAC name of methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate (CID 135939921) is methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccccn2)S/C1=N\c1ccc(F)cc1.
What is the InChIKey of methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
The InChIKey is ZFKNZDNZLCTCBN-GGYOASSPSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c1-24-18(23)15-16(22)14(10-13-4-2-3-9-20-13)25-17(15)21-12-7-5-11(19)6-8-12/h2-10,22H,1H3/b14-10+,21-17-.
What are the key properties of methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate?
methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-2-(4-fluorophenyl)imino-4-hydroxy-5-(pyridin-2-ylmethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 135939921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).