ISDA: 9IGC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I35

IUPAC Name: 2-[[6-(1,3-benzothiazol-2-ylamino)-4,5-dimethyl-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: C17 H14 N6 O2 S2

Molecular weight: 398.462

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 27

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H14N6O2S2/c1-8-9(2)14(21-17-18-10-5-3-4-6-12(10)27-17)23-22-13(8)20-16-19-11(7-26-16)15(24)25/h3-7H,1-2H3,(H,24,25)(H,18,21,23)(H,19,20,22)
InChIKey	InChI	1.06	OWFLQSAHAGPJLK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(C)c(Nc2sc3ccccc3n2)nnc1Nc4scc(n4)C(O)=O
SMILES	CACTVS	3.385	Cc1c(C)c(Nc2sc3ccccc3n2)nnc1Nc4scc(n4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(nnc1Nc2nc3ccccc3s2)Nc4nc(cs4)C(=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(nnc1Nc2nc3ccccc3s2)Nc4nc(cs4)C(=O)O)C

Chemical Database Mapping

Database	Reference ID
PubChem	155592317