ISDA: 9ZF4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C15

IUPAC Name: methyl 2-[(8R)-pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzothiazole-6-carboxylate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2sc(-c3cnn4cccnc34)nc2c1

InChI: InChI=1S/C13H8N4S/c1-2-5-11-10(4-1)16-13(18-11)9-8-15-17-7-3-6-14-12(9)17/h1-8H

InChI Key: SAZAMNXEWSKXHU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H10 N4 O2 S

Molecular weight: 310.331

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	methyl 2-[(8R)-pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzothiazole-6-carboxylate
OpenEye OEToolkits	3.1.0.0	methyl 2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-benzothiazole-6-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OC)c1ccc2nc(sc2c1)c1cnn2cccnc21
InChI	InChI	1.06	InChI=1S/C15H10N4O2S/c1-21-15(20)9-3-4-11-12(7-9)22-14(18-11)10-8-17-19-6-2-5-16-13(10)19/h2-8H,1H3
InChIKey	InChI	1.06	FWGOLGYKBZCRKS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc2nc(sc2c1)c3cnn4cccnc34
SMILES	CACTVS	3.385	COC(=O)c1ccc2nc(sc2c1)c3cnn4cccnc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COC(=O)c1ccc2c(c1)sc(n2)c3cnn4c3nccc4
SMILES	OpenEye OEToolkits	3.1.0.0	COC(=O)c1ccc2c(c1)sc(n2)c3cnn4c3nccc4