ISDA: 9QSG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I95

IUPAC Name: ~{N}-(5-chloranyl-2-oxidanyl-phenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1cnc(-c2ccncc2)s1

InChI: InChI=1S/C15H11N3OS/c19-14(18-12-4-2-1-3-5-12)13-10-17-15(20-13)11-6-8-16-9-7-11/h1-10H,(H,18,19)

InChI Key: VQRSIPJQBLMUIT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H10 Cl N3 O2 S

Molecular weight: 331.777

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(5-chloranyl-2-oxidanyl-phenyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H10ClN3O2S/c16-10-1-2-12(20)11(7-10)19-14(21)13-8-18-15(22-13)9-3-5-17-6-4-9/h1-8,20H,(H,19,21)
InChIKey	InChI	1.06	OQQPSKSWHONMFF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(Cl)cc1NC(=O)c2sc(nc2)c3ccncc3
SMILES	CACTVS	3.385	Oc1ccc(Cl)cc1NC(=O)c2sc(nc2)c3ccncc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cl)NC(=O)c2cnc(s2)c3ccncc3)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Cl)NC(=O)c2cnc(s2)c3ccncc3)O

Chemical Database Mapping

Database	Reference ID
PubChem	136231518
ZINC	ZINC000095404124