2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine

C19H17BrN4S — CID 177290832

IUPAC2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine
SMILESBrc1cnc2nc(/C=C/c3cc4c5c(c3)CCCN5CCC4)sc2n1
InChIInChI=1S/C19H17BrN4S/c20-15-11-21-18-19(22-15)25-16(23-18)6-5-12-9-13-3-1-7-24-8-2-4-14(10-12)17(13)24/h5-6,9-11H,1-4,7-8H2/b6-5+
InChIKeyCHVINTYUMKRXNE-AATRIKPKSA-N
MW413.34 g/mol
LogP4.72
Rot. Bonds2

About 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine

2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine (PubChem CID 177290832) has the molecular formula C19H17BrN4S and a molecular weight of 413.34 g/mol. Its IUPAC name is 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine
PubChem CID177290832
Molecular FormulaC19H17BrN4S
Molecular Weight413.34 g/mol
Exact Mass412.04
IUPAC Name2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine
SMILESBrc1cnc2nc(/C=C/c3cc4c5c(c3)CCCN5CCC4)sc2n1
InChIInChI=1S/C19H17BrN4S/c20-15-11-21-18-19(22-15)25-16(23-18)6-5-12-9-13-3-1-7-24-8-2-4-14(10-12)17(13)24/h5-6,9-11H,1-4,7-8H2/b6-5+
InChIKeyCHVINTYUMKRXNE-AATRIKPKSA-N
XLogP4.72
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine?
The IUPAC name of 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine (CID 177290832) is 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine.
What is the SMILES notation for 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine?
The canonical SMILES for 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine is Brc1cnc2nc(/C=C/c3cc4c5c(c3)CCCN5CCC4)sc2n1.
What is the InChIKey of 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine?
The InChIKey is CHVINTYUMKRXNE-AATRIKPKSA-N. The full InChI is InChI=1S/C19H17BrN4S/c20-15-11-21-18-19(22-15)25-16(23-18)6-5-12-9-13-3-1-7-24-8-2-4-14(10-12)17(13)24/h5-6,9-11H,1-4,7-8H2/b6-5+.
What are the key properties of 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine?
2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine has a molecular weight of 413.34 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine is sourced from PubChem (CID 177290832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).