[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate

C18H11F4NO4S — CID 177250854

IUPAC[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate
SMILESC/C(=N\OC(=O)c1cc(F)cc(C(F)(F)F)c1)C1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H11F4NO4S/c1-10(15-9-28(25,26)16-5-3-2-4-14(15)16)23-27-17(24)11-6-12(18(20,21)22)8-13(19)7-11/h2-9H,1H3/b23-10+
InChIKeyAPGQQULKGAITMV-AUEPDCJTSA-N
MW413.35 g/mol
LogP4.21
Rot. Bonds3

About [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate

[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 177250854) has the molecular formula C18H11F4NO4S and a molecular weight of 413.35 g/mol. Its IUPAC name is [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate
PubChem CID177250854
Molecular FormulaC18H11F4NO4S
Molecular Weight413.35 g/mol
Exact Mass413.03
IUPAC Name[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate
SMILESC/C(=N\OC(=O)c1cc(F)cc(C(F)(F)F)c1)C1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H11F4NO4S/c1-10(15-9-28(25,26)16-5-3-2-4-14(15)16)23-27-17(24)11-6-12(18(20,21)22)8-13(19)7-11/h2-9H,1H3/b23-10+
InChIKeyAPGQQULKGAITMV-AUEPDCJTSA-N
XLogP4.21
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate (CID 177250854) is [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate is C/C(=N\OC(=O)c1cc(F)cc(C(F)(F)F)c1)C1=CS(=O)(=O)c2ccccc21.
What is the InChIKey of [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is APGQQULKGAITMV-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H11F4NO4S/c1-10(15-9-28(25,26)16-5-3-2-4-14(15)16)23-27-17(24)11-6-12(18(20,21)22)8-13(19)7-11/h2-9H,1H3/b23-10+.
What are the key properties of [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate?
[(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 413.35 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1,1-dioxo-1-benzothiophen-3-yl)ethylideneamino] 3-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 177250854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).