ISDA: 4TQC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 34J

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

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNNc2nc(-c3ccccc3)cs2)cc1

InChI: InChI=1S/C17H17N3S/c1-3-7-14(8-4-1)11-12-18-20-17-19-16(13-21-17)15-9-5-2-6-10-15/h1-10,13,18H,11-12H2,(H,19,20)

InChI Key: SQNOFEZJJRKUEH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H15 Cl2 N5 O4 S

Molecular weight: 468.314

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 4

Rotatable Bonds: 9

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2S)-3-(4-amino-3-nitrophenyl)-2-{2-[(4P)-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazin-1-yl}propanoic acid
OpenEye OEToolkits	3.1.0.0	(2~{S})-3-(4-azanyl-3-nitro-phenyl)-2-[2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1cc(CC(NNc2nc(cs2)c2ccc(Cl)c(Cl)c2)C(=O)O)ccc1N
InChI	InChI	1.06	InChI=1S/C18H15Cl2N5O4S/c19-11-3-2-10(7-12(11)20)15-8-30-18(22-15)24-23-14(17(26)27)5-9-1-4-13(21)16(6-9)25(28)29/h1-4,6-8,14,23H,5,21H2,(H,22,24)(H,26,27)/t14-/m0/s1
InChIKey	InChI	1.06	XPSGVIWZSZWGCS-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(C[C@H](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N+]([O-])=O
SMILES	CACTVS	3.385	Nc1ccc(C[CH](NNc2scc(n2)c3ccc(Cl)c(Cl)c3)C(O)=O)cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C[C@@H](C(=O)O)NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)[N+](=O)[O-])N
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1CC(C(=O)O)NNc2nc(cs2)c3ccc(c(c3)Cl)Cl)[N+](=O)[O-])N

Chemical Database Mapping

Database	Reference ID
PubChem	137348122
ZINC	ZINC000098208391