Structural Complex
Chemical ID: 45K
IUPAC Name: (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc2c(c1)CS(=O)(=O)C2
InChI: InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,19H,7-8H2,(H,21,22)/b13-6-
InChI Key: DOXLZSAKRJWFJV-MLPAPPSSSA-N
Physiochemical Descriptor:
Formula: C18 H13 N3 O3 S2
Molecular weight: 383.444
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 2
Heavy Atoms: 26
Systematic name
Program Version Descriptor
ACDLabs 12.01 (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
OpenEye OEToolkits 1.7.6 (8Z)-8-[[[2,2-bis(oxidanylidene)-1,3-dihydro-2-benzothiophen-5-yl]amino]methylidene]-6H-pyrrolo[2,3-g][1,3]benzothiazol-7-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=S2(=O)Cc1cc(ccc1C2)N\C=C3/C(=O)Nc5c3c4scnc4cc5
InChI InChI 1.03 InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,19H,7-8H2,(H,21,22)/b13-6-
InChIKey InChI 1.03 DOXLZSAKRJWFJV-MLPAPPSSSA-N
SMILES_CANONICAL CACTVS 3.370 O=C\1Nc2ccc3ncsc3c2C\1=C/Nc4ccc5C[S](=O)(=O)Cc5c4
SMILES CACTVS 3.370 O=C1Nc2ccc3ncsc3c2C1=CNc4ccc5C[S](=O)(=O)Cc5c4
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 c1cc2c(cc1N/C=C\3/c4c(ccc5c4scn5)NC3=O)CS(=O)(=O)C2
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1NC=C3c4c(ccc5c4scn5)NC3=O)CS(=O)(=O)C2
Chemical Database Mapping
Database Reference ID
ZINC ZINC000012354992
SureChEMBL SCHEMBL5894321
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