ISDA: 14UY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DOB

IUPAC Name: (2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2ccccc2s1

InChI: InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

InChI Key: YEDUAINPPJYDJZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H7 N O3 S

Molecular weight: 209.222

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2-oxo-1,3-benzothiazol-3(2H)-yl)acetic acid
OpenEye OEToolkits	3.1.0.0	2-(2-oxidanylidene-1,3-benzothiazol-3-yl)ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)CN1c2ccccc2SC1=O
InChI	InChI	1.06	InChI=1S/C9H7NO3S/c11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h1-4H,5H2,(H,11,12)
InChIKey	InChI	1.06	SXOCCTHWTPGZHT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CN1C(=O)Sc2ccccc12
SMILES	CACTVS	3.385	OC(=O)CN1C(=O)Sc2ccccc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)N(C(=O)S2)CC(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)N(C(=O)S2)CC(=O)O