ISDA: 30EJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J5V

IUPAC Name: N-[4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-yl]-2-chloranyl-ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cscn2)cc1

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

InChI Key: KXCQDIWJQBSUJF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H7 Cl F2 N2 O S

Molecular weight: 288.701

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-yl]-2-chloranyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H7ClF2N2OS/c12-4-10(17)16-11-15-9(5-18-11)6-1-2-7(13)8(14)3-6/h1-3,5H,4H2,(H,15,16,17)
InChIKey	InChI	1.06	RHYUQCLMSGAKMN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1F)c2csc(NC(=O)CCl)n2
SMILES	CACTVS	3.385	Fc1ccc(cc1F)c2csc(NC(=O)CCl)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1c2csc(n2)NC(=O)CCl)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1c2csc(n2)NC(=O)CCl)F)F