ISDA: 9TDA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVE

IUPAC Name: 1-[2-(5-bromanyl-7-fluoranyl-2-oxidanylidene-1,3-benzothiazol-3-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1c(=O)sc2ccccc21)NC1CCCCC1

InChI: InChI=1S/C15H18N2O2S/c18-14(16-11-6-2-1-3-7-11)10-17-12-8-4-5-9-13(12)20-15(17)19/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,18)

InChI Key: NKBJPAWYZAUIIS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H14 Br F3 N2 O4 S

Molecular weight: 467.258

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[2-(5-bromanyl-7-fluoranyl-2-oxidanylidene-1,3-benzothiazol-3-yl)ethanoylamino]-4,4-bis(fluoranyl)cyclohexane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H14BrF3N2O4S/c17-8-5-9(18)12-10(6-8)22(14(26)27-12)7-11(23)21-15(13(24)25)1-3-16(19,20)4-2-15/h5-6H,1-4,7H2,(H,21,23)(H,24,25)
InChIKey	InChI	1.06	RZNJZKWDXMNJLJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)Sc3c(F)cc(Br)cc23
SMILES	CACTVS	3.385	OC(=O)C1(CCC(F)(F)CC1)NC(=O)CN2C(=O)Sc3c(F)cc(Br)cc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1N(C(=O)S2)CC(=O)NC3(CCC(CC3)(F)F)C(=O)O)F)Br
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(c2c1N(C(=O)S2)CC(=O)NC3(CCC(CC3)(F)F)C(=O)O)F)Br