(2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C14H10FN3O4S — CID 9492617

IUPAC(2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@H](C#N)C(=O)COc2cc(F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H10FN3O4S/c1-8-7-23-14(17-8)10(5-16)12(19)6-22-13-4-9(15)2-3-11(13)18(20)21/h2-4,7,10H,6H2,1H3/t10-/m1/s1
InChIKeyCETUOZMBVFTKDX-SNVBAGLBSA-N
MW335.32 g/mol
LogP2.75
Rot. Bonds6

About (2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 9492617) has the molecular formula C14H10FN3O4S and a molecular weight of 335.32 g/mol. Its IUPAC name is (2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID9492617
Molecular FormulaC14H10FN3O4S
Molecular Weight335.32 g/mol
Exact Mass335.04
IUPAC Name(2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@H](C#N)C(=O)COc2cc(F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H10FN3O4S/c1-8-7-23-14(17-8)10(5-16)12(19)6-22-13-4-9(15)2-3-11(13)18(20)21/h2-4,7,10H,6H2,1H3/t10-/m1/s1
InChIKeyCETUOZMBVFTKDX-SNVBAGLBSA-N
XLogP2.75
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185
4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 43058505
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 9060563
[(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] 3-fluoro-4-methoxybenzoate
CID 8876280
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 78911810
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-benzylphenoxy)acetate
CID 40984805
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8954942
2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile
CID 23822844
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methylbut-2-enoate
CID 8936558
4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
2-(5-fluoro-2-nitrophenoxy)-N-(1-thiophen-2-ylethyl)acetamide
CID 78484094

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 9492617) is (2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc([C@H](C#N)C(=O)COc2cc(F)ccc2[N+](=O)[O-])n1.
What is the InChIKey of (2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is CETUOZMBVFTKDX-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H10FN3O4S/c1-8-7-23-14(17-8)10(5-16)12(19)6-22-13-4-9(15)2-3-11(13)18(20)21/h2-4,7,10H,6H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 335.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(5-fluoro-2-nitrophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 9492617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).