2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

C17H15BrN2S — CID 68824655

IUPAC2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESBrc1ccc(-c2nc3c(s2)CCN(C2=CC=C2)CC3)cc1
InChIInChI=1S/C17H15BrN2S/c18-13-6-4-12(5-7-13)17-19-15-8-10-20(14-2-1-3-14)11-9-16(15)21-17/h1-7H,8-11H2
InChIKeySHAYLLOPSWXELR-UHFFFAOYSA-N
MW359.29 g/mol
LogP4.43
Rot. Bonds2

About 2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine

2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (PubChem CID 68824655) has the molecular formula C17H15BrN2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
PubChem CID68824655
Molecular FormulaC17H15BrN2S
Molecular Weight359.29 g/mol
Exact Mass358.01
IUPAC Name2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine
SMILESBrc1ccc(-c2nc3c(s2)CCN(C2=CC=C2)CC3)cc1
InChIInChI=1S/C17H15BrN2S/c18-13-6-4-12(5-7-13)17-19-15-8-10-20(14-2-1-3-14)11-9-16(15)21-17/h1-7H,8-11H2
InChIKeySHAYLLOPSWXELR-UHFFFAOYSA-N
XLogP4.43
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The IUPAC name of 2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine (CID 68824655) is 2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine.
What is the SMILES notation for 2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The canonical SMILES for 2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is Brc1ccc(-c2nc3c(s2)CCN(C2=CC=C2)CC3)cc1.
What is the InChIKey of 2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
The InChIKey is SHAYLLOPSWXELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2S/c18-13-6-4-12(5-7-13)17-19-15-8-10-20(14-2-1-3-14)11-9-16(15)21-17/h1-7H,8-11H2.
What are the key properties of 2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine?
2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine has a molecular weight of 359.29 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine is sourced from PubChem (CID 68824655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).