ISDA: 5EBV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 5LR

IUPAC Name: 5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S1(=O)N=C(NCCCN2CCc3ccccc3C2)C=C1c1ccccc1

InChI: InChI=1S/C21H23N3O2S/c25-27(26)20(18-8-2-1-3-9-18)15-21(23-27)22-12-6-13-24-14-11-17-7-4-5-10-19(17)16-24/h1-5,7-10,15H,6,11-14,16H2,(H,22,23)

InChI Key: WDZQBXFHGGASQF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H24 Cl N3 O2 S

Molecular weight: 429.963

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.4	5-(4-chlorophenyl)-~{N}-[3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)propyl]-4-methyl-1,1-bis(oxidanylidene)-1,2-thiazol-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H24ClN3O2S/c1-16-21(18-7-9-20(23)10-8-18)29(27,28)25-22(16)24-12-4-13-26-14-11-17-5-2-3-6-19(17)15-26/h2-3,5-10H,4,11-15H2,1H3,(H,24,25)
InChIKey	InChI	1.03	MAOQHBNJMHYTOS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
SMILES	CACTVS	3.385	CC1=C(c2ccc(Cl)cc2)[S](=O)(=O)N=C1NCCCN3CCc4ccccc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.4	CC1=C(S(=O)(=O)N=C1NCCCN2CCc3ccccc3C2)c4ccc(cc4)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	135809942

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