ISDA: 4TPW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 33R

IUPAC Name: (2E)-2-{2-[(4P)-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C(\Cc1ccccc1)=N\Nc1nc(-c2ccccc2)cs1

InChI: InChI=1S/C17H15N3S/c1-3-7-14(8-4-1)11-12-18-20-17-19-16(13-21-17)15-9-5-2-6-10-15/h1-10,12-13H,11H2,(H,19,20)/b18-12-

InChI Key: OBLBLXBKYPMQLH-PDGQHHTCSA-N

Physiochemical Descriptor:

Formula: C18 H12 Cl2 N4 O4 S

Molecular weight: 451.283

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2E)-2-{2-[(4P)-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}-3-(2-nitrophenyl)propanoic acid
OpenEye OEToolkits	3.1.0.0	(2~{E})-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1ccccc1C/C(=N\Nc1nc(cs1)c1ccc(Cl)c(Cl)c1)C(=O)O
InChI	InChI	1.06	InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14+
InChIKey	InChI	1.06	KFRKRECSIYXARE-HYARGMPZSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C(/Cc1ccccc1[N+]([O-])=O)=N/Nc2scc(n2)c3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	OC(=O)C(Cc1ccccc1[N+]([O-])=O)=NNc2scc(n2)c3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)C/C(=N\Nc2nc(cs2)c3ccc(c(c3)Cl)Cl)/C(=O)O)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)CC(=NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)C(=O)O)[N+](=O)[O-]

Chemical Database Mapping