Structural Complex
Chemical ID: A1I1S
IUPAC Name: 2-[(8~{E})-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5~{H}-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2sc(N/N=C3\CCCc4ccc(-c5nccs5)cc43)nc2c1
InChI: InChI=1S/C20H16N4S2/c1-2-7-18-17(5-1)22-20(26-18)24-23-16-6-3-4-13-8-9-14(12-15(13)16)19-21-10-11-25-19/h1-2,5,7-12H,3-4,6H2,(H,22,24)/b23-16+
InChI Key: UXTFCXPCBFUCET-XQNSMLJCSA-N
Physiochemical Descriptor:
Formula: C21 H16 N4 O2 S2
Molecular weight: 420.507
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 4
Heavy Atoms: 29
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[(8~{E})-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5~{H}-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C21H16N4O2S2/c26-20(27)17-11-28-19(22-17)13-9-8-12-4-3-6-15(14(12)10-13)24-25-21-23-16-5-1-2-7-18(16)29-21/h1-2,5,7-11H,3-4,6H2,(H,23,25)(H,26,27)/b24-15+
InChIKey InChI 1.06 VQBHQKNPDJBYMG-BUVRLJJBSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1csc(n1)c2ccc3CCCC(=N/Nc4sc5ccccc5n4)\c3c2
SMILES CACTVS 3.385 OC(=O)c1csc(n1)c2ccc3CCCC(=NNc4sc5ccccc5n4)c3c2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c5nc(cs5)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nc(s2)NN=C3CCCc4c3cc(cc4)c5nc(cs5)C(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 71297204
ZINC ZINC000139877876
SureChEMBL SCHEMBL3011337
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