X8U

2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid

Created:2013-02-04
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count0
Bond Count72
Aromatic Bond Count27
2D diagram of X8U
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Chemical Component Summary

Name2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid
FormulaC31 H28 N4 O2 S2
Molecular Weight552.71
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1nc(sc1CCCCc2ccccc2)c3ccc6c(c3)/C(=N/Nc4nc5ccccc5s4)CCC6
SMILESCACTVS3.385OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCCC(=NNc5sc6ccccc6n5)c4c3
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)CCCCc2c(nc(s2)c3ccc4c(c3)C(=NNc5nc6ccccc6s5)CCC4)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCC\C(=N/Nc5sc6ccccc6n5)c4c3
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc(cc1)CCCCc2c(nc(s2)c3ccc4c(c3)/C(=N/Nc5nc6ccccc6s5)/CCC4)C(=O)O
InChIInChI1.03 InChI=1S/C31H28N4O2S2/c36-30(37)28-27(16-6-4-11-20-9-2-1-3-10-20)38-29(33-28)22-18-17-21-12-8-14-24(23(21)19-22)34-35-31-32-25-13-5-7-15-26(25)39-31/h1-3,5,7,9-10,13,15,17-19H,4,6,8,11-12,14,16H2,(H,32,35)(H,36,37)/b34-24+
InChIKeyInChI1.03 KJRCRYVHSPWAIC-JGRMKTMXSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3400497
PubChem 71297203
ChEMBL CHEMBL3400497