ISDA: 4LS2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 3XS

IUPAC Name: 2-[(E)-{2-[4-(3-methoxyphenyl)-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: C18 H15 N3 O3 S

Molecular weight: 353.395

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
OpenEye OEToolkits	1.7.6	2-[(E)-[[4-(3-methoxyphenyl)-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)c2cccc(OC)c2)cccc3
InChI	InChI	1.03	InChI=1S/C18H15N3O3S/c1-24-14-7-4-6-12(9-14)16-11-25-18(20-16)21-19-10-13-5-2-3-8-15(13)17(22)23/h2-11H,1H3,(H,20,21)(H,22,23)/b19-10+
InChIKey	InChI	1.03	CRNTYYFZANKWHU-VXLYETTFSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)c2csc(N\N=C\c3ccccc3C(O)=O)n2
SMILES	CACTVS	3.385	COc1cccc(c1)c2csc(NN=Cc3ccccc3C(O)=O)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cccc(c1)c2csc(n2)N/N=C/c3ccccc3C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	COc1cccc(c1)c2csc(n2)NN=Cc3ccccc3C(=O)O

Chemical Database Mapping