ISDA: 3PO1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MKY

IUPAC Name: ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: N=c1[nH]c2ccccc2s1

InChI: InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)

InChI Key: UHGULLIUJBCTEF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H14 N4 O3 S

Molecular weight: 294.330

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate
OpenEye OEToolkits	1.7.0	ethyl 2-[(2Z)-2-carbamimidoylimino-6-hydroxy-1,3-benzothiazol-3-yl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)CN1c2ccc(O)cc2S\C1=N/C(=[N@H])N
SMILES_CANONICAL	CACTVS	3.370	CCOC(=O)CN1C(Sc2cc(O)ccc12)=NC(N)=N
SMILES	CACTVS	3.370	CCOC(=O)CN1C(Sc2cc(O)ccc12)=NC(N)=N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	[H]/N=C(\N)/N=C\1/N(c2ccc(cc2S1)O)CC(=O)OCC
SMILES	OpenEye OEToolkits	1.7.0	CCOC(=O)CN1c2ccc(cc2SC1=NC(=N)N)O
InChI	InChI	1.03	InChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12-
InChIKey	InChI	1.03	QHEKEKSMRXTAKP-QINSGFPZSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	137349752