2-(5-chloro-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-1H-indol-1-yl)acetic acid
PubChem CID
11235618
Structure
Molecular Formula
Synonyms
- CHEMBL371122
- Indoleacetic Acid Inhibitor 19
- BDBM16460
- 2-(5-chloro-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-1H-indol-1-yl)acetic acid
Molecular Weight
424.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-10-26
- Modify:2024-12-28
Chemical Structure Depiction
2-[5-chloro-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]indol-1-yl]acetic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C19H12ClF3N2O2S/c20-12-2-3-15-13(7-12)10(8-25(15)9-18(26)27)5-17-24-14-6-11(19(21,22)23)1-4-16(14)28-17/h1-4,6-8H,5,9H2,(H,26,27)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
VMWNCFKCEYKJMC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CC3=CN(C4=C3C=C(C=C4)Cl)CC(=O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C19H12ClF3N2O2S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
424.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
424.0260110 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
424.0260110 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
83.4Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
596
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- BindingDBLICENSEAll data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).https://www.bindingdb.org/rwd/bind/info.jsp2-(5-chloro-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-1H-indol-1-yl)acetic acidhttps://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=16460
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- NCBI
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