ISDA: 9QSF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I97

IUPAC Name: 2-(aminomethyl)-~{N}-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1cncs1

InChI: InChI=1S/C10H8N2OS/c13-10(9-6-11-7-14-9)12-8-4-2-1-3-5-8/h1-7H,(H,12,13)

InChI Key: KSWSCDXHZZVNAS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H13 N3 O2 S

Molecular weight: 263.316

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(aminomethyl)-~{N}-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H13N3O2S/c1-7-11(18-10(6-13)14-7)12(17)15-8-3-2-4-9(16)5-8/h2-5,16H,6,13H2,1H3,(H,15,17)
InChIKey	InChI	1.06	MMJSWRPAWBHTFC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc(CN)sc1C(=O)Nc2cccc(O)c2
SMILES	CACTVS	3.385	Cc1nc(CN)sc1C(=O)Nc2cccc(O)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)CN)C(=O)Nc2cccc(c2)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)CN)C(=O)Nc2cccc(c2)O