CHEBI:109574 - 4-(1,3-benzothiazol-2-yl)-5-[4-(N-methylanilino)-3-nitrophenyl]-4-pentenoic acid

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ChEBI Name 4-(1,3-benzothiazol-2-yl)-5-[4-(N-methylanilino)-3-nitrophenyl]-4-pentenoic acid
ChEBI ID CHEBI:109574
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C25H21N3O4S
Net Charge 0
Average Mass 459.519
Monoisotopic Mass 459.12528
InChI InChI=1S/C25H21N3O4S/c1-27(19-7-3-2-4-8-19)21-13-11-17(16-22(21)28(31)32)15-18(12-14-24(29)30)25-26-20-9-5-6-10-23(20)33-25/h2-11,13,15-16H,12,14H2,1H3,(H,29,30)
InChIKey XQILZURWAUDZSB-UHFFFAOYSA-N
SMILES CN(C1=CC=CC=C1)C2=C(C=C(C=C2)C=C(CCC(=O)O)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 4-(1,3-benzothiazol-2-yl)-5-[4-(N-methylanilino)-3-nitrophenyl]-4-pentenoic acid (CHEBI:109574) is a aromatic amine (CHEBI:33860)
4-(1,3-benzothiazol-2-yl)-5-[4-(N-methylanilino)-3-nitrophenyl]-4-pentenoic acid (CHEBI:109574) is a tertiary amino compound (CHEBI:50996)
Manual Xref Database
LSM-21002 LINCS
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