ISDA: 9LEZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EKJ

IUPAC Name: ~{N}-(4-~{tert}-butyl-1,3-thiazol-2-yl)-3-fluoranyl-benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1nccs1)c1ccccc1

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

InChI Key: SCQBDADQAVXTMZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H15 F N2 O S

Molecular weight: 278.345

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(4-~{tert}-butyl-1,3-thiazol-2-yl)-3-fluoranyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H15FN2OS/c1-14(2,3)11-8-19-13(16-11)17-12(18)9-5-4-6-10(15)7-9/h4-8H,1-3H3,(H,16,17,18)
InChIKey	InChI	1.06	YTTAGQBQBWNSSS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1csc(NC(=O)c2cccc(F)c2)n1
SMILES	CACTVS	3.385	CC(C)(C)c1csc(NC(=O)c2cccc(F)c2)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1csc(n1)NC(=O)c2cccc(c2)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1csc(n1)NC(=O)c2cccc(c2)F

Chemical Database Mapping

Database	Reference ID
PubChem	881640
ZINC	ZINC000000452470