Structure Database (LMSD)

Common Name
SITS
Systematic Name
4-acetamido-4'-isothiocyanostilbene-2,2'-disulfonic acid
Synonyms
LM ID
LMPK13090016
Formula
C17H14N2O7S3
Exact Mass
Calculate m/z
453.996319
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Diphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]

String Representations

InChiKey (Click to copy)
YJCCSLGGODRWKK-NSCUHMNNSA-N
InChi (Click to copy)
InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+
SMILES (Click to copy)
C1(N=C=S)=CC=C(/C=C/C2=C(S(O)(=O)=O)C=C(NC(=O)C)C=C2)C(S(O)(=O)=O)=C1

Other Databases

Wikipedia
SITS
KEGG ID
C13702
CHEBI ID
34383
PubChem CID
5282250

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 368.80
Topological Polar Surface Area 150.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 5.91
Molar Refractivity 108.48

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Updated at
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