Structural Complex
Chemical ID: A1I4A
IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nccs1)CC2
InChI: InChI=1S/C20H16N4OS2/c25-18(23-19-22-16-6-1-2-7-17(16)27-19)14-5-3-4-13-8-10-24(12-15(13)14)20-21-9-11-26-20/h1-7,9,11H,8,10,12H2,(H,22,23,25)
InChI Key: CVPNSOLOTYHXKD-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C21 H16 N4 O3 S2
Molecular weight: 436.507
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 4
Heavy Atoms: 30
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C21H16N4O3S2/c26-18(24-20-22-15-6-1-2-7-17(15)30-20)13-5-3-4-12-8-9-25(10-14(12)13)21-23-16(11-29-21)19(27)28/h1-7,11H,8-10H2,(H,27,28)(H,22,24,26)
InChIKey InChI 1.06 PHCCZZHEZZPUGG-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1csc(n1)N2CCc3cccc(C(=O)Nc4sc5ccccc5n4)c3C2
SMILES CACTVS 3.385 OC(=O)c1csc(n1)N2CCc3cccc(C(=O)Nc4sc5ccccc5n4)c3C2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5nc(cs5)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5nc(cs5)C(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 46836567
SureChEMBL SCHEMBL3361340
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