(4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one

C13H9BrN2O2S — CID 51083773

IUPAC(4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one
SMILESO=C1/C(=C/c2csnn2)CCOc2cc(Br)ccc21
InChIInChI=1S/C13H9BrN2O2S/c14-9-1-2-11-12(6-9)18-4-3-8(13(11)17)5-10-7-19-16-15-10/h1-2,5-7H,3-4H2/b8-5+
InChIKeyHAXTYIGIWAMBOZ-VMPITWQZSA-N
MW337.20 g/mol
LogP3.35
Rot. Bonds1

About (4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one

(4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one (PubChem CID 51083773) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is (4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one
PubChem CID51083773
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name(4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one
SMILESO=C1/C(=C/c2csnn2)CCOc2cc(Br)ccc21
InChIInChI=1S/C13H9BrN2O2S/c14-9-1-2-11-12(6-9)18-4-3-8(13(11)17)5-10-7-19-16-15-10/h1-2,5-7H,3-4H2/b8-5+
InChIKeyHAXTYIGIWAMBOZ-VMPITWQZSA-N
XLogP3.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-8-bromo-4-[(1-methylpyrazol-4-yl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 134024255
(4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one
CID 82249490
4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid
CID 31316325
(3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one
CID 94198952
(2E)-6-(difluoromethylsulfanyl)-2-(thiadiazol-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 75406987
8-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one
CID 47393792
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392
8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
CID 82252609
7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
CID 82621990
3-(8-bromo-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-4,4-dimethyl-1,3-oxazolidin-2-one
CID 58203885
9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one
CID 146267156
[(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea
CID 91410710

Frequently Asked Questions

What is the IUPAC name of (4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one?
The IUPAC name of (4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one (CID 51083773) is (4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one.
What is the SMILES notation for (4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one?
The canonical SMILES for (4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one is O=C1/C(=C/c2csnn2)CCOc2cc(Br)ccc21.
What is the InChIKey of (4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one?
The InChIKey is HAXTYIGIWAMBOZ-VMPITWQZSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c14-9-1-2-11-12(6-9)18-4-3-8(13(11)17)5-10-7-19-16-15-10/h1-2,5-7H,3-4H2/b8-5+.
What are the key properties of (4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one?
(4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one has a molecular weight of 337.20 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-8-bromo-4-(thiadiazol-4-ylmethylidene)-2,3-dihydro-1-benzoxepin-5-one is sourced from PubChem (CID 51083773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).