ISDA: 26NL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E9V

IUPAC Name: (1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cncs2)cc1

InChI: InChI=1S/C9H7NS/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H

InChI Key: ZLLOWHFKKIOINR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H14 N2 S

Molecular weight: 218.318

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H14N2S/c1-8(13)10-3-5-11(6-4-10)12-9(2)14-7-15-12/h3-8H,13H2,1-2H3/t8-/m0/s1
InChIKey	InChI	1.06	CNZNRMWCDRNGBO-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](N)c1ccc(cc1)c2scnc2C
SMILES	CACTVS	3.385	C[CH](N)c1ccc(cc1)c2scnc2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(scn1)c2ccc(cc2)[C@H](C)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(scn1)c2ccc(cc2)C(C)N