ISDA: 6SKV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: E5Z

IUPAC Name: ~{N}-[3-[(~{E})-2-(1~{H}-imidazol-5-yl)ethylideneamino]-3-oxidanylidene-propyl]-4-sulfamoyl-benzamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCNC(=O)c1ccccc1)/N=C/Cc1cnc[nH]1

InChI: InChI=1S/C15H16N4O2/c20-14(17-8-6-13-10-16-11-19-13)7-9-18-15(21)12-4-2-1-3-5-12/h1-5,8,10-11H,6-7,9H2,(H,16,19)(H,18,21)/b17-8+

InChI Key: FHJQSIBBVPREQC-CAOOACKPSA-N

Physiochemical Descriptor:

Formula: C15 H17 N5 O4 S

Molecular weight: 363.392

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	~{N}-[3-[(~{E})-2-(1~{H}-imidazol-5-yl)ethylideneamino]-3-oxidanylidene-propyl]-4-sulfamoyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H17N5O4S/c16-25(23,24)13-3-1-11(2-4-13)15(22)19-8-6-14(21)18-7-5-12-9-17-10-20-12/h1-4,7,9-10H,5-6,8H2,(H,17,20)(H,19,22)(H2,16,23,24)/b18-7+
InChIKey	InChI	1.03	LTYZHWDSZIFGNF-CNHKJKLMSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)C(=O)NCCC(=O)N=CCc2[nH]cnc2
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)C(=O)NCCC(=O)N=CCc2[nH]cnc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)NCCC(=O)/N=C/Cc2cnc[nH]2)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)NCCC(=O)N=CCc2cnc[nH]2)S(=O)(=O)N