ISDA: 9TAS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JUW

IUPAC Name: 1-(9-oxidanylidenethioxanthen-2-yl)pyrrolidine-2,5-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC(=O)N1c1ccc2sc3ccccc3c(=O)c2c1

InChI: InChI=1S/C17H11NO3S/c19-15-7-8-16(20)18(15)10-5-6-14-12(9-10)17(21)11-3-1-2-4-13(11)22-14/h1-6,9H,7-8H2

InChI Key: NNARTBFMPNOEGC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H11 N O3 S

Molecular weight: 309.339

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(9-oxidanylidenethioxanthen-2-yl)pyrrolidine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H11NO3S/c19-15-7-8-16(20)18(15)10-5-6-14-12(9-10)17(21)11-3-1-2-4-13(11)22-14/h1-6,9H,7-8H2
InChIKey	InChI	1.06	NNARTBFMPNOEGC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CCC(=O)N1c2ccc3Sc4ccccc4C(=O)c3c2
SMILES	CACTVS	3.385	O=C1CCC(=O)N1c2ccc3Sc4ccccc4C(=O)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(ccc3S2)N4C(=O)CCC4=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(ccc3S2)N4C(=O)CCC4=O