ISDA: 9NKB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BYV

IUPAC Name: (4P)-4-(furan-3-yl)-1,3-thiazol-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2cscn2)co1

InChI: InChI=1S/C7H5NOS/c1-2-9-3-6(1)7-4-10-5-8-7/h1-5H

InChI Key: QETMVHBPQATNBK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H6 N2 O S

Molecular weight: 166.200

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4P)-4-(furan-3-yl)-1,3-thiazol-2-amine
OpenEye OEToolkits	3.1.0.0	4-(furan-3-yl)-1,3-thiazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1nc(cs1)c1cocc1
InChI	InChI	1.06	InChI=1S/C7H6N2OS/c8-7-9-6(4-11-7)5-1-2-10-3-5/h1-4H,(H2,8,9)
InChIKey	InChI	1.06	WPZVPERRFWQXFN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1scc(n1)c2cocc2
SMILES	CACTVS	3.385	Nc1scc(n1)c2cocc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cocc1c2csc(n2)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1cocc1c2csc(n2)N

Chemical Database Mapping

Database	Reference ID
PubChem	49758284
ZINC	ZINC000072204638