ISDA: 9YKO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CXN

IUPAC Name: (5,6-dihydroxy-1,3-benzothiazol-2-yl)(3,4-dihydroxyphenyl)methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)c1nc2ccccc2s1

InChI: InChI=1S/C14H9NOS/c16-13(10-6-2-1-3-7-10)14-15-11-8-4-5-9-12(11)17-14/h1-9H

InChI Key: HCIZWCSGIMQTDC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H9 N O5 S

Molecular weight: 303.290

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 6

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(5,6-dihydroxy-1,3-benzothiazol-2-yl)(3,4-dihydroxyphenyl)methanone
OpenEye OEToolkits	3.1.0.0	[5,6-bis(oxidanyl)-1,3-benzothiazol-2-yl]-[3,4-bis(oxidanyl)phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1ccc(cc1O)C(=O)c1nc2cc(O)c(O)cc2s1
InChI	InChI	1.06	InChI=1S/C14H9NO5S/c16-8-2-1-6(3-9(8)17)13(20)14-15-7-4-10(18)11(19)5-12(7)21-14/h1-5,16-19H
InChIKey	InChI	1.06	MARWCTRWSRPWOL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1O)C(=O)c2sc3cc(O)c(O)cc3n2
SMILES	CACTVS	3.385	Oc1ccc(cc1O)C(=O)c2sc3cc(O)c(O)cc3n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C(=O)c2nc3cc(c(cc3s2)O)O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C(=O)c2nc3cc(c(cc3s2)O)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	164590772