ISDA: 7YNP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IZM

IUPAC Name: 5-[(~{E})-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]-~{N},~{N}-dimethyl-1,3-thiazol-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(=C/c1cncs1)\c1nc2ccccc2o1

InChI: InChI=1S/C12H8N2OS/c1-2-4-11-10(3-1)14-12(15-11)6-5-9-7-13-8-16-9/h1-8H/b6-5+

InChI Key: YPQYJLRWKWMHDJ-AATRIKPKSA-N

Physiochemical Descriptor:

Formula: C15 H15 N3 O2 S

Molecular weight: 301.364

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-[(~{E})-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]-~{N},~{N}-dimethyl-1,3-thiazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H15N3O2S/c1-18(2)15-16-9-11(21-15)5-7-14-17-12-6-4-10(19-3)8-13(12)20-14/h4-9H,1-3H3/b7-5+
InChIKey	InChI	1.06	OUTYOEMCQQPMJT-FNORWQNLSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2nc(oc2c1)/C=C/c3sc(nc3)N(C)C
SMILES	CACTVS	3.385	COc1ccc2nc(oc2c1)C=Cc3sc(nc3)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ncc(s1)/C=C/c2nc3ccc(cc3o2)OC
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ncc(s1)C=Cc2nc3ccc(cc3o2)OC

Chemical Database Mapping

Database	Reference ID
PubChem	168326018