SWH

{4-[(4-{(Z)-[3-(4-FLUOROBENZYL)-2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}PHENOXY)METHYL]PHENYL}(TRIHYDROXY)BORATE(1-)

Created: 2010-09-14
Last modified:  2024-09-27

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Chemical Details

Formal Charge-1
Atom Count54
Chiral Atom Count0
Bond Count57
Aromatic Bond Count18
2D diagram of SWH
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Chemical Component Summary

Name{4-[(4-{(Z)-[3-(4-FLUOROBENZYL)-2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}PHENOXY)METHYL]PHENYL}(TRIHYDROXY)BORATE(1-)
SynonymsHA155 INHIBITOR
Systematic Name (OpenEye OEToolkits)[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]-trihydroxy-boron
FormulaC24 H20 B F N O6 S
Molecular Weight480.293
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C1S/C(C(=O)N1Cc2ccc(F)cc2)=C\c4ccc(OCc3ccc(cc3)[B-](O)(O)O)cc4
SMILESCACTVS3.352O[B-](O)(O)c1ccc(COc2ccc(cc2)C=C3SC(=O)N(Cc4ccc(F)cc4)C3=O)cc1
SMILESOpenEye OEToolkits1.6.1[B-](c1ccc(cc1)COc2ccc(cc2)C=C3C(=O)N(C(=O)S3)Cc4ccc(cc4)F)(O)(O)O
Canonical SMILESCACTVS3.352 O[B-](O)(O)c1ccc(COc2ccc(cc2)/C=C/3SC(=O)N(Cc4ccc(F)cc4)C/3=O)cc1
Canonical SMILESOpenEye OEToolkits1.6.1 [B-](c1ccc(cc1)COc2ccc(cc2)\C=C/3\C(=O)N(C(=O)S3)Cc4ccc(cc4)F)(O)(O)O
InChIInChI1.03 InChI=1S/C24H20BFNO6S/c26-20-9-3-17(4-10-20)14-27-23(28)22(34-24(27)29)13-16-5-11-21(12-6-16)33-15-18-1-7-19(8-2-18)25(30,31)32/h1-13,30-32H,14-15H2/q-1/b22-13-
InChIKeyInChI1.03 PZWLRHOIUSLISO-XKZIYDEJSA-N

Related Resource References

Resource NameReference
PubChem 49837849