ISDA: 9YKI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CXP

IUPAC Name: (2,5-dihydroxy-4-methoxyphenyl)(6-hydroxy-5-methoxy-1,3-benzothiazol-2-yl)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: C16 H13 N O6 S

Molecular weight: 347.343

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 24

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1cc(c(O)cc1OC)C(=O)c1nc2cc(OC)c(O)cc2s1
InChI	InChI	1.06	InChI=1S/C16H13NO6S/c1-22-12-4-8-14(6-11(12)20)24-16(17-8)15(21)7-3-10(19)13(23-2)5-9(7)18/h3-6,18-20H,1-2H3
InChIKey	InChI	1.06	GRVVGHXFALPCPB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(O)c(cc1O)C(=O)c2sc3cc(O)c(OC)cc3n2
SMILES	CACTVS	3.385	COc1cc(O)c(cc1O)C(=O)c2sc3cc(O)c(OC)cc3n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COc1cc2c(cc1O)sc(n2)C(=O)c3cc(c(cc3O)OC)O
SMILES	OpenEye OEToolkits	3.1.0.0	COc1cc2c(cc1O)sc(n2)C(=O)c3cc(c(cc3O)OC)O