[1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate

C26H20FNO4S — CID 122427567

IUPAC[1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate
SMILESCC(=O)ON=C(C)c1ccc(Sc2ccc(C(=O)c3oc4cc(F)ccc4c3C)cc2)cc1
InChIInChI=1S/C26H20FNO4S/c1-15-23-13-8-20(27)14-24(23)31-26(15)25(30)19-6-11-22(12-7-19)33-21-9-4-18(5-10-21)16(2)28-32-17(3)29/h4-14H,1-3H3
InChIKeyBEMUQJHFSSKELH-UHFFFAOYSA-N
MW461.51 g/mol
LogP6.55
Rot. Bonds6

About [1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate

[1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate (PubChem CID 122427567) has the molecular formula C26H20FNO4S and a molecular weight of 461.51 g/mol. Its IUPAC name is [1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate
PubChem CID122427567
Molecular FormulaC26H20FNO4S
Molecular Weight461.51 g/mol
Exact Mass461.11
IUPAC Name[1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate
SMILESCC(=O)ON=C(C)c1ccc(Sc2ccc(C(=O)c3oc4cc(F)ccc4c3C)cc2)cc1
InChIInChI=1S/C26H20FNO4S/c1-15-23-13-8-20(27)14-24(23)31-26(15)25(30)19-6-11-22(12-7-19)33-21-9-4-18(5-10-21)16(2)28-32-17(3)29/h4-14H,1-3H3
InChIKeyBEMUQJHFSSKELH-UHFFFAOYSA-N
XLogP6.55
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate?
The IUPAC name of [1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate (CID 122427567) is [1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate.
What is the SMILES notation for [1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate?
The canonical SMILES for [1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate is CC(=O)ON=C(C)c1ccc(Sc2ccc(C(=O)c3oc4cc(F)ccc4c3C)cc2)cc1.
What is the InChIKey of [1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate?
The InChIKey is BEMUQJHFSSKELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FNO4S/c1-15-23-13-8-20(27)14-24(23)31-26(15)25(30)19-6-11-22(12-7-19)33-21-9-4-18(5-10-21)16(2)28-32-17(3)29/h4-14H,1-3H3.
What are the key properties of [1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate?
[1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate has a molecular weight of 461.51 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(6-fluoro-3-methyl-1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]ethylideneamino] acetate is sourced from PubChem (CID 122427567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).