ISDA: 9IGE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I38

IUPAC Name: 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2sc(Nc3cc4ccn(-c5nccs5)c4nn3)nc2c1

InChI: InChI=1S/C16H10N6S2/c1-2-4-12-11(3-1)18-15(24-12)19-13-9-10-5-7-22(14(10)21-20-13)16-17-6-8-23-16/h1-9H,(H,18,19,20)

InChI Key: SFYXLSKJOGUEDP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H12 N6 O2 S2

Molecular weight: 408.457

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-pyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H12N6O2S2/c1-9-10-6-7-24(18-20-12(8-27-18)16(25)26)15(10)23-22-14(9)21-17-19-11-4-2-3-5-13(11)28-17/h2-8H,1H3,(H,25,26)(H,19,21,22)
InChIKey	InChI	1.06	GGDUWLPKJHJSDL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(Nc2sc3ccccc3n2)nnc4n(ccc14)c5scc(n5)C(O)=O
SMILES	CACTVS	3.385	Cc1c(Nc2sc3ccccc3n2)nnc4n(ccc14)c5scc(n5)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2ccn(c2nnc1Nc3nc4ccccc4s3)c5nc(cs5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2ccn(c2nnc1Nc3nc4ccccc4s3)c5nc(cs5)C(=O)O