1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone

C14H12BrNO3S — CID 64542807

IUPAC1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(-c2cc(Br)c3c(c2)OCCCO3)n1
InChIInChI=1S/C14H12BrNO3S/c1-8(17)11-7-20-14(16-11)9-5-10(15)13-12(6-9)18-3-2-4-19-13/h5-7H,2-4H2,1H3
InChIKeyBEBJUZVWPRQHLH-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.94
Rot. Bonds2

About 1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone

1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 64542807) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone
PubChem CID64542807
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(-c2cc(Br)c3c(c2)OCCCO3)n1
InChIInChI=1S/C14H12BrNO3S/c1-8(17)11-7-20-14(16-11)9-5-10(15)13-12(6-9)18-3-2-4-19-13/h5-7H,2-4H2,1H3
InChIKeyBEBJUZVWPRQHLH-UHFFFAOYSA-N
XLogP3.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone (CID 64542807) is 1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone is CC(=O)c1csc(-c2cc(Br)c3c(c2)OCCCO3)n1.
What is the InChIKey of 1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is BEBJUZVWPRQHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-8(17)11-7-20-14(16-11)9-5-10(15)13-12(6-9)18-3-2-4-19-13/h5-7H,2-4H2,1H3.
What are the key properties of 1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone?
1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 354.23 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 64542807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).