ISDA: 14UV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DN8

IUPAC Name: 2-(1H-pyrrol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccn(-c2nccs2)c1

InChI: InChI=1S/C7H6N2S/c1-2-5-9(4-1)7-8-3-6-10-7/h1-6H

InChI Key: UXSYEXOXNYUQHT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H8 F3 N3 O S

Molecular weight: 275.250

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-(1H-pyrrol-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
OpenEye OEToolkits	3.1.0.0	2-pyrrol-1-yl-~{N}-[2,2,2-tris(fluoranyl)ethyl]-1,3-thiazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)CNC(=O)c1csc(n1)n1cccc1
InChI	InChI	1.06	InChI=1S/C10H8F3N3OS/c11-10(12,13)6-14-8(17)7-5-18-9(15-7)16-3-1-2-4-16/h1-5H,6H2,(H,14,17)
InChIKey	InChI	1.06	LEEUOPSQACBDLN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)CNC(=O)c1csc(n1)n2cccc2
SMILES	CACTVS	3.385	FC(F)(F)CNC(=O)c1csc(n1)n2cccc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccn(c1)c2nc(cs2)C(=O)NCC(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccn(c1)c2nc(cs2)C(=O)NCC(F)(F)F