2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine

C16H17BrN2OS — CID 15069503

IUPAC2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
SMILESCOc1ccc(/C=C/c2nc3c(s2)NCCCC3)cc1Br
InChIInChI=1S/C16H17BrN2OS/c1-20-14-7-5-11(10-12(14)17)6-8-15-19-13-4-2-3-9-18-16(13)21-15/h5-8,10,18H,2-4,9H2,1H3/b8-6+
InChIKeyAKJNTSBAMAYDJY-SOFGYWHQSA-N
MW365.30 g/mol
LogP4.83
Rot. Bonds3

About 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine

2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine (PubChem CID 15069503) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine.

Molecular Properties

Compound Name2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
PubChem CID15069503
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
SMILESCOc1ccc(/C=C/c2nc3c(s2)NCCCC3)cc1Br
InChIInChI=1S/C16H17BrN2OS/c1-20-14-7-5-11(10-12(14)17)6-8-15-19-13-4-2-3-9-18-16(13)21-15/h5-8,10,18H,2-4,9H2,1H3/b8-6+
InChIKeyAKJNTSBAMAYDJY-SOFGYWHQSA-N
XLogP4.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The IUPAC name of 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine (CID 15069503) is 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine.
What is the SMILES notation for 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The canonical SMILES for 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine is COc1ccc(/C=C/c2nc3c(s2)NCCCC3)cc1Br.
What is the InChIKey of 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
The InChIKey is AKJNTSBAMAYDJY-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-20-14-7-5-11(10-12(14)17)6-8-15-19-13-4-2-3-9-18-16(13)21-15/h5-8,10,18H,2-4,9H2,1H3/b8-6+.
What are the key properties of 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine?
2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine has a molecular weight of 365.30 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine is sourced from PubChem (CID 15069503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).