Structural Complex
Chemical ID: YO1
IUPAC Name: 4-(2-{2,4-diamino-5-[2-(4-{[(2E)-1,3-thiazolidin-2-ylidene]sulfamoyl}phenyl)hydrazinyl]phenyl}hydrazinyl)-N-[(2S)-1,3-thiazolidin-2-yl]benzene-1-sulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(Nc1nccs1)c1ccc(/N=N/c2cccc(/N=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c2)cc1
InChI: InChI=1S/C24H18N8O4S4/c33-39(34,31-23-25-12-14-37-23)21-8-4-17(5-9-21)27-29-19-2-1-3-20(16-19)30-28-18-6-10-22(11-7-18)40(35,36)32-24-26-13-15-38-24/h1-16H,(H,25,31)(H,26,32)/b29-27+,30-28+
InChI Key: SIKDTVDLNGRLOQ-QAVVBOBSSA-N
Physiochemical Descriptor:
Formula: C24 H20 N10 O4 S4
Molecular weight: 640.740
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 4
Rotatable Bonds: 12
Heavy Atoms: 42
Systematic name
Program Version Descriptor
ACDLabs 12.01 4,4'-{(4,6-diamino-1,3-phenylene)bis[(E)-diazene-2,1-diyl]}bis[N-(1,3-thiazol-2-yl)benzene-1-sulfonamide]
OpenEye OEToolkits 2.0.7 4-[(~{E})-[2,4-bis(azanyl)-5-[(~{E})-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc1nccs1)c1ccc(/N=N/c2cc(/N=N/c3ccc(cc3)S(=O)(=O)Nc3nccs3)c(N)cc2N)cc1
InChI InChI 1.03 InChI=1S/C24H20N10O4S4/c25-19-13-20(26)22(32-30-16-3-7-18(8-4-16)42(37,38)34-24-28-10-12-40-24)14-21(19)31-29-15-1-5-17(6-2-15)41(35,36)33-23-27-9-11-39-23/h1-14H,25-26H2,(H,27,33)(H,28,34)/b31-29+,32-30+
InChIKey InChI 1.03 BZLWMRWTRRMORD-JWTBXLROSA-N
SMILES_CANONICAL CACTVS 3.385 Nc1cc(N)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3sccn3)N=Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5
SMILES CACTVS 3.385 Nc1cc(N)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3sccn3)N=Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1c(ccc(c1)S(=O)(=O)Nc2sccn2)/N=N/c3c(cc(c(c3)/N=N/c4ccc(cc4)S(=O)(=O)Nc5sccn5)N)N
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1N=Nc2cc(c(cc2N)N)N=Nc3ccc(cc3)S(=O)(=O)Nc4nccs4)S(=O)(=O)Nc5nccs5
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