9-Bromo-4-oxo-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene-2-carboxylic acid methyl ester

HCID 86693085
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Basic information

Standard SMILES
COC(=O)c1nc2c(s1)C(=O)COc1ccc(Br)cc1-2
InChIKey
SZTVRGDYAJKSEN-UHFFFAOYSA-N
Molecular formula
C13H8BrNO4S
Average molar mass
354.18 g/mol

Names & identifiers

Preferred name
9-Bromo-4-oxo-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene-2-carboxylic acid methyl ester
IUPAC
methyl 9-bromo-4-oxo-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylate

Names & synonyms

SCHEMBL15192297SZTVRGDYAJKSEN-UHFFFAOYSA-N9-Bromo-4-oxo-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene-2-carboxylic acid methyl ester

Database identifiers

PubChem CID
86693085

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
93.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
2
Heavy atoms
20

Related reactions

4 records
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Compound notes

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