ISDA: 6RFF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: K1B

IUPAC Name: (~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(/C=C/c1ccccc1)Nc1nncs1

InChI: InChI=1S/C11H9N3OS/c15-10(13-11-14-12-8-16-11)7-6-9-4-2-1-3-5-9/h1-8H,(H,13,14,15)/b7-6+

InChI Key: PORLVXMAXNYUJD-VOTSOKGWSA-N

Physiochemical Descriptor:

Formula: C12 H6 Br N5 O4 S

Molecular weight: 396.176

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(~{E})-~{N}-(5-bromanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-nitro-4-oxidanyl-phenyl)prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C12H6BrN5O4S/c13-11-16-17-12(23-11)15-10(20)7(5-14)3-6-1-2-9(19)8(4-6)18(21)22/h1-4,19H,(H,15,17,20)/b7-3+
InChIKey	InChI	1.03	PPZONJBKAANLPU-XVNBXDOJSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(\C=C(/C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O
SMILES	CACTVS	3.385	Oc1ccc(C=C(C#N)C(=O)Nc2sc(Br)nn2)cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1/C=C(\C#N)/C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C=C(C#N)C(=O)Nc2nnc(s2)Br)[N+](=O)[O-])O

Chemical Database Mapping

Database	Reference ID
PubChem	146018265