ISDA: 9TD5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVH

IUPAC Name: 1-[2-(5-chloranyl-2-oxidanylidene-1,3-benzothiazol-3-yl)ethanoylamino]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 H17 Cl N2 O4 S

Molecular weight: 368.835

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[2-(5-chloranyl-2-oxidanylidene-1,3-benzothiazol-3-yl)ethanoylamino]cyclohexane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H17ClN2O4S/c17-10-4-5-12-11(8-10)19(15(23)24-12)9-13(20)18-16(14(21)22)6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,18,20)(H,21,22)
InChIKey	InChI	1.06	FIJSRJHUFKKOOX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)Sc3ccc(Cl)cc23
SMILES	CACTVS	3.385	OC(=O)C1(CCCCC1)NC(=O)CN2C(=O)Sc3ccc(Cl)cc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)N(C(=O)S2)CC(=O)NC3(CCCCC3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)N(C(=O)S2)CC(=O)NC3(CCCCC3)C(=O)O