ISDA: 7INJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1COW

IUPAC Name: (4-chlorophenyl)[2-(methylsulfanyl)-1H-imidazol-1-yl]methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)n1ccnc1

InChI: InChI=1S/C10H8N2O/c13-10(12-7-6-11-8-12)9-4-2-1-3-5-9/h1-8H

InChI Key: JEGIFBGJZPYMJS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H9 Cl N2 O S

Molecular weight: 252.720

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4-chlorophenyl)[2-(methylsulfanyl)-1H-imidazol-1-yl]methanone
OpenEye OEToolkits	3.1.0.0	(4-chlorophenyl)-(2-methylsulfanylimidazol-1-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CSc1nccn1C(=O)c1ccc(Cl)cc1
InChI	InChI	1.06	InChI=1S/C11H9ClN2OS/c1-16-11-13-6-7-14(11)10(15)8-2-4-9(12)5-3-8/h2-7H,1H3
InChIKey	InChI	1.06	OOKURBRPSVOQMT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1nccn1C(=O)c2ccc(Cl)cc2
SMILES	CACTVS	3.385	CSc1nccn1C(=O)c2ccc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CSc1nccn1C(=O)c2ccc(cc2)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CSc1nccn1C(=O)c2ccc(cc2)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	178273391