80S

2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid

Created:2021-09-21
Last modified:  2022-09-28

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count52
Aromatic Bond Count21
2D diagram of 80S
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Chemical Component Summary

Name2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-[(1~{S})-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid
FormulaC22 H17 Cl2 N3 O4 S
Molecular Weight490.359
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OC(C)c4ccccc4)Cl)Cl
Canonical SMILESCACTVS3.385 C[C@H](Oc1cc(cc2sc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)nc12)C(O)=O)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)O[C@@H](C)c4ccccc4)Cl)Cl
InChIInChI1.06 InChI=1S/C22H17Cl2N3O4S/c1-10-16(23)17(24)19(25-10)20(28)27-22-26-18-14(8-13(21(29)30)9-15(18)32-22)31-11(2)12-6-4-3-5-7-12/h3-9,11,25H,1-2H3,(H,29,30)(H,26,27,28)/t11-/m0/s1
InChIKeyInChI1.06 LXTDDWSYQKHDKA-NSHDSACASA-N

Related Resource References

Resource NameReference
PubChem 164946641