ISDA: 7HCC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1A41

IUPAC Name: 3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazol-2(3H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1oc2ccccc2n1CCSc1nncs1

InChI: InChI=1S/C11H9N3O2S2/c15-11-14(5-6-17-10-13-12-7-18-10)8-3-1-2-4-9(8)16-11/h1-4,7H,5-6H2

InChI Key: ITOFCFBVHZXCEF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H10 N4 O2 S2

Molecular weight: 294.353

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazol-2(3H)-one
OpenEye OEToolkits	3.1.0.0	3-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1Oc2ccccc2N1CCSc1nnc(N)s1
InChI	InChI	1.06	InChI=1S/C11H10N4O2S2/c12-9-13-14-10(19-9)18-6-5-15-7-3-1-2-4-8(7)17-11(15)16/h1-4H,5-6H2,(H2,12,13)
InChIKey	InChI	1.06	GBKTZZQCVCFNNJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1sc(SCCN2C(=O)Oc3ccccc23)nn1
SMILES	CACTVS	3.385	Nc1sc(SCCN2C(=O)Oc3ccccc23)nn1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)N(C(=O)O2)CCSc3nnc(s3)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)N(C(=O)O2)CCSc3nnc(s3)N

Chemical Database Mapping

Database	Reference ID
PubChem	40009084
ZINC	ZINC000032777017