ISDA: 6GEY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: EWT

IUPAC Name: 2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1ccc2ncsc2c1

InChI: InChI=1S/C15H12N2OS/c18-15(16-9-11-4-2-1-3-5-11)12-6-7-13-14(8-12)19-10-17-13/h1-8,10H,9H2,(H,16,18)

InChI Key: LIAFQNYHBACZKQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H11 Cl2 N3 O S

Molecular weight: 352.238

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H11Cl2N3OS/c16-10-3-1-8(5-11(10)17)7-19-14(21)9-2-4-12-13(6-9)22-15(18)20-12/h1-6H,7H2,(H2,18,20)(H,19,21)
InChIKey	InChI	1.03	JOBYYAUGFMYSBN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1sc2cc(ccc2n1)C(=O)NCc3ccc(Cl)c(Cl)c3
SMILES	CACTVS	3.385	Nc1sc2cc(ccc2n1)C(=O)NCc3ccc(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(c(cc1CNC(=O)c2ccc3c(c2)sc(n3)N)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1CNC(=O)c2ccc3c(c2)sc(n3)N)Cl)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	137628312