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Chelist Moleculee
cas:33286-22-5
einecs:251-443-3
smiles:COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C
name:(2s-Cis)-3-Acetoxy-5-[2-(Dimethylamino)Ethyl]-2,3-Dihydro-2-(4-Methoxyphenyl)-1,5-Benzothiazepin-4(5h)-One Monohydrochloride
MW:414.518
formula:C22H26N2O4S
InChi:
InChiKey:
SMARTS:
Other names
(2S-cis)-3-acetoxy-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one monohydrochloride

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Tanimoto index:
The algorithm applies nearest neighbor searching that finds molecules similar to the query object. The calculation applies the Tanimoto (or Jaccard) coefficient that is calculated by the following formula in the case of binary fingerprint (bit string) input: T(A,B) = NA&B/(NA+NB-NA&B) where NA and NB are the number of bits set in the bit strings of molecules A and B, respectively, NA&B is the number of bits that are set in both.

Inventory List where this chemical is present

Japanese TGx project (132): TG-GATEs (Genomics-Assisted Toxicity Evaluation System developed by the Toxicogenomics Project in Japan) (International Research Projects)
REACH PRS (143835): ECHA list of pre-registered substances (Regulatory)