methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate

C20H16FNO5S — CID 135939951

IUPACmethyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(O)c2)S/C1=N\c1ccccc1F
InChIInChI=1S/C20H16FNO5S/c1-26-15-8-7-11(9-14(15)23)10-16-18(24)17(20(25)27-2)19(28-16)22-13-6-4-3-5-12(13)21/h3-10,23-24H,1-2H3/b16-10+,22-19-
InChIKeySSDVOJQHIYSUJP-HDKKRFQTSA-N
MW401.42 g/mol
LogP4.34
Rot. Bonds4

About methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate

methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135939951) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135939951
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC Namemethyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2ccc(OC)c(O)c2)S/C1=N\c1ccccc1F
InChIInChI=1S/C20H16FNO5S/c1-26-15-8-7-11(9-14(15)23)10-16-18(24)17(20(25)27-2)19(28-16)22-13-6-4-3-5-12(13)21/h3-10,23-24H,1-2H3/b16-10+,22-19-
InChIKeySSDVOJQHIYSUJP-HDKKRFQTSA-N
XLogP4.34
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate (CID 135939951) is methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2ccc(OC)c(O)c2)S/C1=N\c1ccccc1F.
What is the InChIKey of methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is SSDVOJQHIYSUJP-HDKKRFQTSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-26-15-8-7-11(9-14(15)23)10-16-18(24)17(20(25)27-2)19(28-16)22-13-6-4-3-5-12(13)21/h3-10,23-24H,1-2H3/b16-10+,22-19-.
What are the key properties of methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate?
methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135939951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).