ISDA: 9RKO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JHV

IUPAC Name: 2,3-dimethyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccnc2sccn12

InChI: InChI=1S/C6H4N2OS/c9-5-1-2-7-6-8(5)3-4-10-6/h1-4H

InChI Key: UEZROEGYRDHMRV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H8 N2 O3 S

Molecular weight: 224.236

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2,3-dimethyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H8N2O3S/c1-4-5(2)15-9-10-3-6(8(13)14)7(12)11(4)9/h3H,1-2H3,(H,13,14)
InChIKey	InChI	1.06	NTILPFUDSBFNQU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(C)N2C(=NC=C(C(O)=O)C2=O)S1
SMILES	CACTVS	3.385	CC1=C(C)N2C(=NC=C(C(O)=O)C2=O)S1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(SC2=NC=C(C(=O)N12)C(=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(SC2=NC=C(C(=O)N12)C(=O)O)C

Chemical Database Mapping

Database	Reference ID
PubChem	13253376
ZINC	ZINC000033414648