ISDA: 30EH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J61

IUPAC Name: ~{N}-[4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-yl]-~{N}-prop-2-enyl-2-sulfanyl-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: C14 H12 F2 N2 O S2

Molecular weight: 326.385

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H12F2N2OS2/c1-2-5-18(13(19)7-20)14-17-12(8-21-14)9-3-4-10(15)11(16)6-9/h2-4,6,8,20H,1,5,7H2
InChIKey	InChI	1.06	NQHRTRHSQLCAPY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1F)c2csc(n2)N(CC=C)C(=O)CS
SMILES	CACTVS	3.385	Fc1ccc(cc1F)c2csc(n2)N(CC=C)C(=O)CS
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C=CCN(c1nc(cs1)c2ccc(c(c2)F)F)C(=O)CS
SMILES	OpenEye OEToolkits	2.0.7	C=CCN(c1nc(cs1)c2ccc(c(c2)F)F)C(=O)CS