ISDA: 7IK6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CMC

IUPAC Name: (2P)-2-[2-(methylamino)-1,3-benzothiazol-6-yl]cyclopent-1-ene-1-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=C(c2ccc3ncsc3c2)CCC1

InChI: InChI=1S/C12H11NS/c1-2-4-9(3-1)10-5-6-11-12(7-10)14-8-13-11/h3,5-8H,1-2,4H2

InChI Key: DCRZJJKHGDANSY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H14 N2 O2 S

Molecular weight: 274.338

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2P)-2-[2-(methylamino)-1,3-benzothiazol-6-yl]cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits	3.1.0.0	2-[2-(methylamino)-1,3-benzothiazol-6-yl]cyclopentene-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C=1CCCC=1c1ccc2nc(NC)sc2c1
InChI	InChI	1.06	InChI=1S/C14H14N2O2S/c1-15-14-16-11-6-5-8(7-12(11)19-14)9-3-2-4-10(9)13(17)18/h5-7H,2-4H2,1H3,(H,15,16)(H,17,18)
InChIKey	InChI	1.06	IZNNHGCHYVDFHH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O
SMILES	CACTVS	3.385	CNc1sc2cc(ccc2n1)C3=C(CCC3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CNc1nc2ccc(cc2s1)C3=C(CCC3)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CNc1nc2ccc(cc2s1)C3=C(CCC3)C(=O)O