ISDA: 4LS1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 3X2

IUPAC Name: 2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccccc1

InChI: InChI=1S/C16H13N3S/c1-3-7-13(8-4-1)11-17-19-16-18-15(12-20-16)14-9-5-2-6-10-14/h1-12H,(H,18,19)/b17-11+

InChI Key: DWKMMHAIALSICX-GZTJUZNOSA-N

Physiochemical Descriptor:

Formula: C17 H12 Cl N3 O2 S

Molecular weight: 357.814

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
OpenEye OEToolkits	1.7.6	2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c3c(/C=N/Nc1nc(cs1)c2ccccc2Cl)cccc3
InChI	InChI	1.03	InChI=1S/C17H12ClN3O2S/c18-14-8-4-3-7-13(14)15-10-24-17(20-15)21-19-9-11-5-1-2-6-12(11)16(22)23/h1-10H,(H,20,21)(H,22,23)/b19-9+
InChIKey	InChI	1.03	DDEIFUOYHWEWSS-DJKKODMXSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccccc1/C=N/Nc2scc(n2)c3ccccc3Cl
SMILES	CACTVS	3.385	OC(=O)c1ccccc1C=NNc2scc(n2)c3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)/C=N/Nc2nc(cs2)c3ccccc3Cl)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C=NNc2nc(cs2)c3ccccc3Cl)C(=O)O

Chemical Database Mapping