methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

C19H13ClFNO4S — CID 135903651

IUPACmethyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2cccc(F)c2O)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C19H13ClFNO4S/c1-26-19(25)15-17(24)14(8-10-4-2-7-13(21)16(10)23)27-18(15)22-12-6-3-5-11(20)9-12/h2-9,23-24H,1H3/b14-8+,22-18-
InChIKeyQWUKPQSUXLJPSE-ZWVMFJJFSA-N
MW405.83 g/mol
LogP4.99
Rot. Bonds3

About methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate

methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 135903651) has the molecular formula C19H13ClFNO4S and a molecular weight of 405.83 g/mol. Its IUPAC name is methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID135903651
Molecular FormulaC19H13ClFNO4S
Molecular Weight405.83 g/mol
Exact Mass405.02
IUPAC Namemethyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2cccc(F)c2O)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C19H13ClFNO4S/c1-26-19(25)15-17(24)14(8-10-4-2-7-13(21)16(10)23)27-18(15)22-12-6-3-5-11(20)9-12/h2-9,23-24H,1H3/b14-8+,22-18-
InChIKeyQWUKPQSUXLJPSE-ZWVMFJJFSA-N
XLogP4.99
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.99
H-Bond Donors ≤ 52
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-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136069
methyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135903650
methyl (5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135903681
methyl 5-(1,3-benzodioxol-5-ylmethylidene)-2-(3-chlorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 171136389
methyl 2-(4-chlorophenyl)imino-5-[(2,3-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 171129386
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
methyl (5E)-2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135903688
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136061
methyl 2-(3-fluorophenyl)imino-4-hydroxy-5-[(2-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136353
ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136162
methyl 5-[(2,5-dihydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 171136093
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 135903651) is methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2cccc(F)c2O)S/C1=N\c1cccc(Cl)c1.
What is the InChIKey of methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is QWUKPQSUXLJPSE-ZWVMFJJFSA-N. The full InChI is InChI=1S/C19H13ClFNO4S/c1-26-19(25)15-17(24)14(8-10-4-2-7-13(21)16(10)23)27-18(15)22-12-6-3-5-11(20)9-12/h2-9,23-24H,1H3/b14-8+,22-18-.
What are the key properties of methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 405.83 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-2-(3-chlorophenyl)imino-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135903651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).