SITS   Click here for help

GtoPdb Ligand ID: 4314

Synonyms: 4'-isothiocyanostilbene-2,2'-disulphonic acid
Compound class: Synthetic organic
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 199.05
Molecular weight 454
XLogP 2.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES S=C=Nc1ccc(c(c1)C=Cc1ccc(cc1S(=O)(=O)O)NC(=O)C)S(=O)(=O)O
Isomeric SMILES S=C=Nc1ccc(c(c1)/C=C/c1ccc(cc1S(=O)(=O)O)NC(=O)C)S(=O)(=O)O
InChI InChI=1S/C17H14N2O7S3/c1-11(20)19-15-5-4-12(17(9-15)29(24,25)26)2-3-13-8-14(18-10-27)6-7-16(13)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+
InChI Key JPFIABFQSOJRGG-NSCUHMNNSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-acetamido-2-[(E)-2-(5-isothiocyanato-2-sulfophenyl)ethenyl]benzenesulfonic acid
Synonyms Click here for help
4'-isothiocyanostilbene-2,2'-disulphonic acid
Database Links Click here for help
CAS Registry No. 27816-59-7 (source: Scifinder)
GtoPdb PubChem SID 178101131
PubChem CID 5311433
Search Google for chemical match using the InChIKey JPFIABFQSOJRGG-NSCUHMNNSA-N
Search Google for chemicals with the same backbone JPFIABFQSOJRGG
UniChem Compound Search for chemical match using the InChIKey JPFIABFQSOJRGG-NSCUHMNNSA-N
UniChem Connectivity Search for chemical match using the InChIKey JPFIABFQSOJRGG-NSCUHMNNSA-N