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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:133537 - FX1
Main
ChEBI Ontology
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ChEBI Name
FX1
ChEBI ID
CHEBI:133537
Definition
A member of the class of oxindoles that is 5-chloro-oxindole in which the methylene hydrogens at position 3 have been replaced by an
N
-(2-carboxyethyl)rhodanin-5-ylidene group.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Margaret Duesbury
Supplier Information
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Formula
C14H9ClN2O4S2
Net Charge
0
Average Mass
368.818
Monoisotopic Mass
367.96923
InChI
InChI=1S/C14H9ClN2O4S2/c15-
6-
1-
2-
8-
7(5-
6)
10(12(20)
16-
8)
11-
13(21)
17(14(22)
23-
11)
4-
3-
9(18)
19/h1-
2,5H,3-
4H2,(H,16,20)
(H,18,19)
/b11-
10-
InChIKey
VISHSGZPGQKEFX-KHPPLWFESA-N
SMILES
O=C/1NC=2C(\C1=C/3\SC(N(C3=O)CCC(=O)O)=S)=CC(=CC2)Cl
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Application
(s):
antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
FX1 (
CHEBI:133537
)
has functional parent
3-methyleneoxindole (
CHEBI:17920
)
FX1 (
CHEBI:133537
)
has functional parent
rhodanine (
CHEBI:8830
)
FX1 (
CHEBI:133537
)
has role
antineoplastic agent (
CHEBI:35610
)
FX1 (
CHEBI:133537
)
is a
monocarboxylic acid (
CHEBI:25384
)
FX1 (
CHEBI:133537
)
is a
organochlorine compound (
CHEBI:36683
)
FX1 (
CHEBI:133537
)
is a
oxindoles (
CHEBI:38459
)
FX1 (
CHEBI:133537
)
is a
thiazolidinone (
CHEBI:48891
)
IUPAC Name
3-
[(5
Z
)-
5-
(5-
chloro-
2-
oxo-
1,2-
dihydro-
3
H
-
indol-
3-
ylidene)-
4-
oxo-
2-
sulfanylidene-
1,3-
thiazolidin-
3-
yl]propanoic acid
Registry Number
Type
Source
23386351
Reaxys Registry Number
Reaxys
Citations
Types
Sources
27482887
PubMed citation
SUBMITTER
27505670
PubMed citation
SUBMITTER
Last Modified
04 November 2016