ISDA: 7HCN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1A5W

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c2ccccc2sn1Cc1ccccc1

InChI: InChI=1S/C14H11NOS/c16-14-12-8-4-5-9-13(12)17-15(14)10-11-6-2-1-3-7-11/h1-9H,10H2

InChI Key: GTTHESNNWLOVLD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H11 N O3 S

Molecular weight: 285.318

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C(N1Sc2ccccc2C1=O)c1ccccc1
InChI	InChI	1.06	InChI=1S/C15H11NO3S/c17-14-11-8-4-5-9-12(11)20-16(14)13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,18,19)/t13-/m0/s1
InChIKey	InChI	1.06	RLULBIWQZOAADG-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H](N1Sc2ccccc2C1=O)c3ccccc3
SMILES	CACTVS	3.385	OC(=O)[CH](N1Sc2ccccc2C1=O)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@@H](C(=O)O)N2C(=O)c3ccccc3S2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C(C(=O)O)N2C(=O)c3ccccc3S2

Chemical Database Mapping

Database	Reference ID
PubChem	51342245
ZINC	ZINC000041105515