5Y6

8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

Created: 2016-01-05
Last modified:  2016-02-03

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count55
Aromatic Bond Count12
2D diagram of 5Y6
Toggle HydrogenToggle Labels

Chemical Component Summary

Name8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
Systematic Name (OpenEye OEToolkits)8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
FormulaC20 H21 Cl N4 O4 S
Molecular Weight448.923
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN1c2ccc(cc2C[S]1(=O)=O)c3cncc(Cl)c3N4CCC5(CC4)CNC(=O)O5
SMILESOpenEye OEToolkits2.0.4CN1c2ccc(cc2CS1(=O)=O)c3cncc(c3N4CCC5(CC4)CNC(=O)O5)Cl
Canonical SMILESCACTVS3.385 CN1c2ccc(cc2C[S]1(=O)=O)c3cncc(Cl)c3N4CCC5(CC4)CNC(=O)O5
Canonical SMILESOpenEye OEToolkits2.0.4 CN1c2ccc(cc2CS1(=O)=O)c3cncc(c3N4CCC5(CC4)CNC(=O)O5)Cl
InChIInChI1.03 InChI=1S/C20H21ClN4O4S/c1-24-17-3-2-13(8-14(17)11-30(24,27)28)15-9-22-10-16(21)18(15)25-6-4-20(5-7-25)12-23-19(26)29-20/h2-3,8-10H,4-7,11-12H2,1H3,(H,23,26)
InChIKeyInChI1.03 ZNMSRFYDOSAZLZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3799307
PubChem 117072461
ChEMBL CHEMBL3799307