ISDA: 9IGF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I39

IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methyl-pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2sc(Nc3ccc(Nc4nccs4)nn3)nc2c1

InChI: InChI=1S/C14H10N6S2/c1-2-4-10-9(3-1)16-14(22-10)18-12-6-5-11(19-20-12)17-13-15-7-8-21-13/h1-8H,(H,15,17,19)(H,16,18,20)

InChI Key: ASKFMTAZFSKHDH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H16 N6 O3 S2

Molecular weight: 428.488

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[6-(1,3-benzothiazol-2-ylamino)-4-(methoxymethyl)-5-methyl-pyridazin-3-yl]amino]-1,3-thiazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H16N6O3S2/c1-9-10(7-27-2)15(22-17-20-12(8-28-17)16(25)26)24-23-14(9)21-18-19-11-5-3-4-6-13(11)29-18/h3-6,8H,7H2,1-2H3,(H,25,26)(H,19,21,23)(H,20,22,24)
InChIKey	InChI	1.06	CPPYDGZVJWFNGL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCc1c(C)c(Nc2sc3ccccc3n2)nnc1Nc4scc(n4)C(O)=O
SMILES	CACTVS	3.385	COCc1c(C)c(Nc2sc3ccccc3n2)nnc1Nc4scc(n4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(nnc1Nc2nc3ccccc3s2)Nc4nc(cs4)C(=O)O)COC
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(nnc1Nc2nc3ccccc3s2)Nc4nc(cs4)C(=O)O)COC

Chemical Database Mapping

Database	Reference ID
PubChem	155592899