[(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate

C18H13BrN4O2S — CID 58985510

IUPAC[(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate
SMILESBrc1cnc(Sc2ccc(/N=C/O/N=C/Oc3ccccc3)cc2)nc1
InChIInChI=1S/C18H13BrN4O2S/c19-14-10-20-18(21-11-14)26-17-8-6-15(7-9-17)22-12-25-23-13-24-16-4-2-1-3-5-16/h1-13H/b22-12+,23-13+
InChIKeyDDRNLRYRWIARHW-FWSOMWAYSA-N
MW429.30 g/mol
LogP5.09
Rot. Bonds7

About [(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate

[(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate (PubChem CID 58985510) has the molecular formula C18H13BrN4O2S and a molecular weight of 429.30 g/mol. Its IUPAC name is [(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate.

Molecular Properties

Compound Name[(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate
PubChem CID58985510
Molecular FormulaC18H13BrN4O2S
Molecular Weight429.30 g/mol
Exact Mass427.99
IUPAC Name[(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate
SMILESBrc1cnc(Sc2ccc(/N=C/O/N=C/Oc3ccccc3)cc2)nc1
InChIInChI=1S/C18H13BrN4O2S/c19-14-10-20-18(21-11-14)26-17-8-6-15(7-9-17)22-12-25-23-13-24-16-4-2-1-3-5-16/h1-13H/b22-12+,23-13+
InChIKeyDDRNLRYRWIARHW-FWSOMWAYSA-N
XLogP5.09
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.30
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate?
The IUPAC name of [(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate (CID 58985510) is [(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate.
What is the SMILES notation for [(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate?
The canonical SMILES for [(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate is Brc1cnc(Sc2ccc(/N=C/O/N=C/Oc3ccccc3)cc2)nc1.
What is the InChIKey of [(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate?
The InChIKey is DDRNLRYRWIARHW-FWSOMWAYSA-N. The full InChI is InChI=1S/C18H13BrN4O2S/c19-14-10-20-18(21-11-14)26-17-8-6-15(7-9-17)22-12-25-23-13-24-16-4-2-1-3-5-16/h1-13H/b22-12+,23-13+.
What are the key properties of [(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate?
[(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate has a molecular weight of 429.30 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-phenoxymethylideneamino] N-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]methanimidate is sourced from PubChem (CID 58985510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).