(E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine

C19H18BrClFNOS — CID 156855721

IUPAC(E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine
SMILESCC(C)(C)S/N=C/C1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C19H18BrClFNOS/c1-18(2,3)25-23-11-19(12-7-5-4-6-8-12)10-13-15(24-19)9-14(22)17(21)16(13)20/h4-9,11H,10H2,1-3H3/b23-11+
InChIKeyQXZWYTGSWLFCGV-FOKLQQMPSA-N
MW442.78 g/mol
LogP6.59
Rot. Bonds3

About (E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine

(E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine (PubChem CID 156855721) has the molecular formula C19H18BrClFNOS and a molecular weight of 442.78 g/mol. Its IUPAC name is (E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine.

Molecular Properties

Compound Name(E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine
PubChem CID156855721
Molecular FormulaC19H18BrClFNOS
Molecular Weight442.78 g/mol
Exact Mass441.00
IUPAC Name(E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine
SMILESCC(C)(C)S/N=C/C1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C19H18BrClFNOS/c1-18(2,3)25-23-11-19(12-7-5-4-6-8-12)10-13-15(24-19)9-14(22)17(21)16(13)20/h4-9,11H,10H2,1-3H3/b23-11+
InChIKeyQXZWYTGSWLFCGV-FOKLQQMPSA-N
XLogP6.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.78
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine?
The IUPAC name of (E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine (CID 156855721) is (E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine.
What is the SMILES notation for (E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine?
The canonical SMILES for (E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine is CC(C)(C)S/N=C/C1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1.
What is the InChIKey of (E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine?
The InChIKey is QXZWYTGSWLFCGV-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H18BrClFNOS/c1-18(2,3)25-23-11-19(12-7-5-4-6-8-12)10-13-15(24-19)9-14(22)17(21)16(13)20/h4-9,11H,10H2,1-3H3/b23-11+.
What are the key properties of (E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine?
(E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine has a molecular weight of 442.78 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl)-N-tert-butylsulfanylmethanimine is sourced from PubChem (CID 156855721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).