ISDA: 9IGD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I37

IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methyl-pyridazin-3-yl]-methyl-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: C17 H14 N6 O2 S2

Molecular weight: 398.462

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 27

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H14N6O2S2/c1-9-7-13(23(2)17-19-11(8-26-17)15(24)25)21-22-14(9)20-16-18-10-5-3-4-6-12(10)27-16/h3-8H,1-2H3,(H,24,25)(H,18,20,22)
InChIKey	InChI	1.06	DGOHHVHHAWPPRV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(c1scc(n1)C(O)=O)c2cc(C)c(Nc3sc4ccccc4n3)nn2
SMILES	CACTVS	3.385	CN(c1scc(n1)C(O)=O)c2cc(C)c(Nc3sc4ccccc4n3)nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nnc1Nc2nc3ccccc3s2)N(C)c4nc(cs4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nnc1Nc2nc3ccccc3s2)N(C)c4nc(cs4)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	155592780