4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C15H12Br2N2O2S — CID 43058505

IUPAC4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1cc(Br)c(OCC(=O)C(C#N)c2nc(C)cs2)c(Br)c1
InChIInChI=1S/C15H12Br2N2O2S/c1-8-3-11(16)14(12(17)4-8)21-6-13(20)10(5-18)15-19-9(2)7-22-15/h3-4,7,10H,6H2,1-2H3
InChIKeyHCPNVFMPGWOGIO-UHFFFAOYSA-N
MW444.15 g/mol
LogP4.54
Rot. Bonds5

About 4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 43058505) has the molecular formula C15H12Br2N2O2S and a molecular weight of 444.15 g/mol. Its IUPAC name is 4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID43058505
Molecular FormulaC15H12Br2N2O2S
Molecular Weight444.15 g/mol
Exact Mass441.90
IUPAC Name4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1cc(Br)c(OCC(=O)C(C#N)c2nc(C)cs2)c(Br)c1
InChIInChI=1S/C15H12Br2N2O2S/c1-8-3-11(16)14(12(17)4-8)21-6-13(20)10(5-18)15-19-9(2)7-22-15/h3-4,7,10H,6H2,1-2H3
InChIKeyHCPNVFMPGWOGIO-UHFFFAOYSA-N
XLogP4.54
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.15
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 40620903
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methylbut-2-enoate
CID 8936558
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate
CID 8010174
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-chloro-2-fluorobenzoate
CID 8619860
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(3-chlorophenoxy)acetate
CID 8955278
(2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 9492617
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-chlorophenoxy)acetate
CID 8940293
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 8945656
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 8945915
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 8946217

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of 4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 43058505) is 4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for 4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for 4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1cc(Br)c(OCC(=O)C(C#N)c2nc(C)cs2)c(Br)c1.
What is the InChIKey of 4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is HCPNVFMPGWOGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O2S/c1-8-3-11(16)14(12(17)4-8)21-6-13(20)10(5-18)15-19-9(2)7-22-15/h3-4,7,10H,6H2,1-2H3.
What are the key properties of 4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 444.15 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 43058505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).