AG00ECD7

620112-78-9 | alpha-[[9-Methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile

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CAS Number	620112-78-9
Catalog Number	AG00ECD7(AGN-PC-0ODLDX)
Chemical Name	alpha-[[9-Methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile
IUPAC Name	(E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
InChI	InChI=1S/C26H18N4O2S/c1-16-7-5-9-19(13-16)32-24-20(26(31)30-12-6-8-17(2)23(30)29-24)14-18(15-27)25-28-21-10-3-4-11-22(21)33-25/h3-14H,1-2H3/b18-14+
InChI Key	VFSVKVQMZDJFQX-NBVRZTHBSA-N
MDL Number	MFCD04190628
Molecular Formula	C26H18N4O2S
Molecular Weight	450.5117
SMILES	N#C/C(C1=NC2=CC=CC=C2S1)=CC3=C(OC4=CC=CC(C)=C4)N=C(C(C)=CC=C5)N5C3=O
UNII	339BU4Y35U
Synonyms	CCG-63802, 620112-78-9, UNII-339BU4Y35U, CCG 63802, 339BU4Y35U, (E)-2-(Benzo[d]thiazol-2-yl)-3-(9-methyl-4-oxo-2-(m-tolyloxy)-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylonitrile, (2E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile, (E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile, AC1O107Z, GTPL8724, CHEMBL1476646, DTXSID10211064, HMS1804I11, ZINC8590261, STK705022, AKOS001693192, NCGC00101417-01, AJ-57696, HY-70074, AX8234832, W-5314, (2E)-2-(1,3-Benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylonitrile, (E)-2-(Benzo[d]thiazol-2-yl)-3-(9-methyl-4-oxo-2-(m-tolyloxy)-4H-pyrido[1,2-a]pyrimidin-3-yl)acrylon, alpha-[[9-Methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile, VFSVKVQMZDJFQX-NBVRZTHBSA-N, CID6057678, CS-0040, CID 6057678, A3289, A11373, ?-[[9-Methyl-2-(3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-2-benzothiazoleacetonitrile,

Complexity	1030
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	450.115g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	450.516g/mol
Monoisotopic Mass	450.115g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	107A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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