ISDA: 7L1X

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ON6

IUPAC Name: (2Z)-6-[(2,6-dichlorophenyl)methanesulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-2H-1,4-benzothiazin-3(4H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Nc2cc(S(=O)(=O)Cc3ccccc3)ccc2S/C1=C\c1ccccc1

InChI: InChI=1S/C22H17NO3S2/c24-22-21(13-16-7-3-1-4-8-16)27-20-12-11-18(14-19(20)23-22)28(25,26)15-17-9-5-2-6-10-17/h1-14H,15H2,(H,23,24)/b21-13-

InChI Key: FUFBKHNJVOGADU-BKUYFWCQSA-N

Physiochemical Descriptor:

Formula: C22 H14 Cl2 N2 O6 S2

Molecular weight: 537.392

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2Z)-6-[(2,6-dichlorophenyl)methanesulfonyl]-2-[(4-hydroxy-3-nitrophenyl)methylidene]-2H-1,4-benzothiazin-3(4H)-one
OpenEye OEToolkits	3.1.0.0	(2~{Z})-6-[[2,6-bis(chloranyl)phenyl]methylsulfonyl]-2-[(3-nitro-4-oxidanyl-phenyl)methylidene]-4~{H}-1,4-benzothiazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cccc(Cl)c1CS(=O)(=O)c1ccc2S\C(=C/c3ccc(O)c(c3)[N+]([O-])=O)C(=O)Nc2c1
InChI	InChI	1.06	InChI=1S/C22H14Cl2N2O6S2/c23-15-2-1-3-16(24)14(15)11-34(31,32)13-5-7-20-17(10-13)25-22(28)21(33-20)9-12-4-6-19(27)18(8-12)26(29)30/h1-10,27H,11H2,(H,25,28)/b21-9-
InChIKey	InChI	1.06	DOMBZVXKSRQDOJ-NKVSQWTQSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(\C=C2/Sc3ccc(cc3NC2=O)[S](=O)(=O)Cc4c(Cl)cccc4Cl)cc1[N+]([O-])=O
SMILES	CACTVS	3.385	Oc1ccc(C=C2Sc3ccc(cc3NC2=O)[S](=O)(=O)Cc4c(Cl)cccc4Cl)cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(c(c1)Cl)CS(=O)(=O)c2ccc3c(c2)NC(=O)/C(=C/c4ccc(c(c4)[N+](=O)[O-])O)/S3)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(c(c1)Cl)CS(=O)(=O)c2ccc3c(c2)NC(=O)C(=Cc4ccc(c(c4)[N+](=O)[O-])O)S3)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	90074871
SureChEMBL	SCHEMBL15612417