FXW

6,6'-(ETHANE-1,2-DIYL)BIS(4-CYCLOPROPYL-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE 1,1-DIOXIDE)

Created: 2018-08-15
Last modified:  2019-04-03

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count63
Aromatic Bond Count12
2D diagram of FXW
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Chemical Component Summary

Name6,6'-(ETHANE-1,2-DIYL)BIS(4-CYCLOPROPYL-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE 1,1-DIOXIDE)
Systematic Name (OpenEye OEToolkits)4-cyclopropyl-6-[2-[4-cyclopropyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-6-yl]ethyl]-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide
FormulaC22 H26 N4 O4 S2
Molecular Weight474.596
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O=[S]1(=O)NCN(C2CC2)c3cc(CCc4ccc5c(c4)N(CN[S]5(=O)=O)C6CC6)ccc13
SMILESOpenEye OEToolkits2.0.6c1cc2c(cc1CCc3ccc4c(c3)N(CNS4(=O)=O)C5CC5)N(CNS2(=O)=O)C6CC6
Canonical SMILESCACTVS3.385 O=[S]1(=O)NCN(C2CC2)c3cc(CCc4ccc5c(c4)N(CN[S]5(=O)=O)C6CC6)ccc13
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc2c(cc1CCc3ccc4c(c3)N(CNS4(=O)=O)C5CC5)N(CNS2(=O)=O)C6CC6
InChIInChI1.03 InChI=1S/C22H26N4O4S2/c27-31(28)21-9-3-15(11-19(21)25(13-23-31)17-5-6-17)1-2-16-4-10-22-20(12-16)26(18-7-8-18)14-24-32(22,29)30/h3-4,9-12,17-18,23-24H,1-2,5-8,13-14H2
InChIKeyInChI1.03 TVWVZMLPANTKEA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4218628
PubChem 137628313
ChEMBL CHEMBL4218628