CHEBI:93001 - 4-[3-[5-oxo-7-(1-piperazinyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl]benzoic acid

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ChEBI Name 4-[3-[5-oxo-7-(1-piperazinyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl]benzoic acid
ChEBI ID CHEBI:93001
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C22H19N5O3S
Net Charge 0
Average Mass 433.485
Monoisotopic Mass 433.12086
InChI InChI=1S/C22H19N5O3S/c28-19-13-18(26-10-8-23-9-11-26)24-22-27(19)25-20(31-22)17-3-1-2-16(12-17)14-4-6-15(7-5-14)21(29)30/h1-7,12-13,23H,8-11H2,(H,29,30)
InChIKey IPUKQDAXCONVQT-UHFFFAOYSA-N
SMILES C1CN(CCN1)C2=CC(=O)N3C(=N2)SC(=N3)C4=CC=CC(=C4)C5=CC=C(C=C5)C(=O)O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 4-[3-[5-oxo-7-(1-piperazinyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl]benzoic acid (CHEBI:93001) is a biphenyls (CHEBI:22888)
4-[3-[5-oxo-7-(1-piperazinyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl]benzoic acid (CHEBI:93001) is a carboxybiphenyl (CHEBI:141493)
Manual Xref Database
LSM-3269 LINCS
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Last Modified
24 July 2018