DZJ

3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one

Created:2017-11-17
Last modified:  2020-02-14

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Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count0
Bond Count37
Aromatic Bond Count12
2D diagram of DZJ

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Chemical Component Summary

Name3-benzyl-8-chloro-2-hydroxy-4H-pyrimido[2,1-b][1,3]benzothiazol-4-one
Systematic Name (OpenEye OEToolkits)8-chloranyl-2-oxidanyl-3-(phenylmethyl)pyrimido[2,1-b][1,3]benzothiazol-4-one
FormulaC17 H11 Cl N2 O2 S
Molecular Weight342.799
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc2c(c1)SC=4N2C(=O)C(Cc3ccccc3)=C(O)N=4)Cl
SMILESCACTVS3.385OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)Cl)O
Canonical SMILESCACTVS3.385 OC1=C(Cc2ccccc2)C(=O)N3C(=N1)Sc4cc(Cl)ccc34
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)CC2=C(N=C3N(C2=O)c4ccc(cc4S3)Cl)O
InChIInChI1.03 InChI=1S/C17H11ClN2O2S/c18-11-6-7-13-14(9-11)23-17-19-15(21)12(16(22)20(13)17)8-10-4-2-1-3-5-10/h1-7,9,21H,8H2
InChIKeyInChI1.03 LTTZBQUWRGBLKU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137349217
ChEMBL CHEMBL4207669