Structural Complex
Chemical ID: A1J4U
IUPAC Name: 7-iodanyl-N-[(2R)-2-(1,3-oxazol-2-yl)-2-phenyl-ethyl]-1,1-bis(oxidanylidene)-2H-1$l^{6},2,4-benzothiadiazine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NC[C@@H](c1ccccc1)c1ncco1)C1=Nc2ccccc2S(=O)(=O)N1
InChI: InChI=1S/C19H16N4O4S/c24-18(17-22-15-8-4-5-9-16(15)28(25,26)23-17)21-12-14(19-20-10-11-27-19)13-6-2-1-3-7-13/h1-11,14H,12H2,(H,21,24)(H,22,23)/t14-/m0/s1
InChI Key: LKSNNSPRLBAPGU-AWEZNQCLSA-N
Physiochemical Descriptor:
Formula: C19 H15 I N4 O4 S
Molecular weight: 522.316
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 5
Heavy Atoms: 29
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 7-iodanyl-~{N}-[(2~{R})-2-(1,3-oxazol-2-yl)-2-phenyl-ethyl]-1,1-bis(oxidanylidene)-2~{H}-1$l^{6},2,4-benzothiadiazine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C19H15IN4O4S/c20-13-6-7-15-16(10-13)29(26,27)24-17(23-15)18(25)22-11-14(19-21-8-9-28-19)12-4-2-1-3-5-12/h1-10,14H,11H2,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKey InChI 1.06 MSZRWYMSEPCQSJ-AWEZNQCLSA-N
SMILES_CANONICAL CACTVS 3.385 Ic1ccc2N=C(N[S](=O)(=O)c2c1)C(=O)NC[C@@H](c3ccccc3)c4occn4
SMILES CACTVS 3.385 Ic1ccc2N=C(N[S](=O)(=O)c2c1)C(=O)NC[CH](c3ccccc3)c4occn4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@H](CNC(=O)C2=Nc3ccc(cc3S(=O)(=O)N2)I)c4ncco4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(CNC(=O)C2=Nc3ccc(cc3S(=O)(=O)N2)I)c4ncco4
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