ISDA: 9XIK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EZ5

IUPAC Name: 6-[(2~{S})-4-oxidanylidene-1,3-thiazolidin-2-yl]hexanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CSCN1

InChI: InChI=1S/C3H5NOS/c5-3-1-6-2-4-3/h1-2H2,(H,4,5)

InChI Key: NOLHRFLIXVQPSZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H15 N O3 S

Molecular weight: 217.285

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-[(2~{S})-4-oxidanylidene-1,3-thiazolidin-2-yl]hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H15NO3S/c11-7-6-14-8(10-7)4-2-1-3-5-9(12)13/h8H,1-6H2,(H,10,11)(H,12,13)/t8-/m0/s1
InChIKey	InChI	1.06	CSOJYIADHHNGRM-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CCCCC[C@H]1NC(=O)CS1
SMILES	CACTVS	3.385	OC(=O)CCCCC[CH]1NC(=O)CS1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1C(=O)N[C@@H](S1)CCCCCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	C1C(=O)NC(S1)CCCCCC(=O)O