ISDA: 9orm

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CD6

IUPAC Name: ethyl 2-[(8S)-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: C16 H12 N4 O2 S

Molecular weight: 324.357

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	ethyl 2-[(8S)-pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzothiazole-6-carboxylate
OpenEye OEToolkits	3.1.0.0	ethyl 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(OCC)c1ccc2nc(sc2c1)c1cnn2cccnc21
InChI	InChI	1.06	InChI=1S/C16H12N4O2S/c1-2-22-16(21)10-4-5-12-13(8-10)23-15(19-12)11-9-18-20-7-3-6-17-14(11)20/h3-9H,2H2,1H3
InChIKey	InChI	1.06	JVMXVXLLSMSRTF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1ccc2nc(sc2c1)c3cnn4cccnc34
SMILES	CACTVS	3.385	CCOC(=O)c1ccc2nc(sc2c1)c3cnn4cccnc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCOC(=O)c1ccc2c(c1)sc(n2)c3cnn4c3nccc4
SMILES	OpenEye OEToolkits	3.1.0.0	CCOC(=O)c1ccc2c(c1)sc(n2)c3cnn4c3nccc4