ISDA: 30JR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J6U

IUPAC Name: 2-[2-[4-(5,6-dimethoxypyridin-3-yl)-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]propan-2-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cncc(-c2ccc(-c3nccs3)cc2)c1

InChI: InChI=1S/C14H10N2S/c1-2-13(10-15-7-1)11-3-5-12(6-4-11)14-16-8-9-17-14/h1-10H

InChI Key: MDFITBWVHODECU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H21 F3 N2 O3 S

Molecular weight: 438.463

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 11

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[2-[4-(5,6-dimethoxypyridin-3-yl)-2-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H21F3N2O3S/c1-11-17(20(2,3)27)30-19(26-11)14-7-6-12(8-15(14)21(22,23)24)13-9-16(28-4)18(29-5)25-10-13/h6-10,27H,1-5H3
InChIKey	InChI	1.06	QBVXFXXJDLXXJZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(cnc1OC)c2ccc(c3sc(c(C)n3)C(C)(C)O)c(c2)C(F)(F)F
SMILES	CACTVS	3.385	COc1cc(cnc1OC)c2ccc(c3sc(c(C)n3)C(C)(C)O)c(c2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)c2ccc(cc2C(F)(F)F)c3cc(c(nc3)OC)OC)C(C)(C)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(sc(n1)c2ccc(cc2C(F)(F)F)c3cc(c(nc3)OC)OC)C(C)(C)O