(2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile

C16H14F2N2O2S — CID 95245251

IUPAC(2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile
SMILESCC[C@@H](OC)C(=O)[C@@H](C#N)c1nc(-c2c(F)cccc2F)cs1
InChIInChI=1S/C16H14F2N2O2S/c1-3-13(22-2)15(21)9(7-19)16-20-12(8-23-16)14-10(17)5-4-6-11(14)18/h4-6,8-9,13H,3H2,1-2H3/t9-,13-/m1/s1
InChIKeyLMUDHIBCXZTDBN-NOZJJQNGSA-N
MW336.36 g/mol
LogP3.69
Rot. Bonds6

About (2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile

(2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile (PubChem CID 95245251) has the molecular formula C16H14F2N2O2S and a molecular weight of 336.36 g/mol. Its IUPAC name is (2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile.

Molecular Properties

Compound Name(2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile
PubChem CID95245251
Molecular FormulaC16H14F2N2O2S
Molecular Weight336.36 g/mol
Exact Mass336.07
IUPAC Name(2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile
SMILESCC[C@@H](OC)C(=O)[C@@H](C#N)c1nc(-c2c(F)cccc2F)cs1
InChIInChI=1S/C16H14F2N2O2S/c1-3-13(22-2)15(21)9(7-19)16-20-12(8-23-16)14-10(17)5-4-6-11(14)18/h4-6,8-9,13H,3H2,1-2H3/t9-,13-/m1/s1
InChIKeyLMUDHIBCXZTDBN-NOZJJQNGSA-N
XLogP3.69
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile?
The IUPAC name of (2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile (CID 95245251) is (2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile.
What is the SMILES notation for (2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile?
The canonical SMILES for (2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile is CC[C@@H](OC)C(=O)[C@@H](C#N)c1nc(-c2c(F)cccc2F)cs1.
What is the InChIKey of (2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile?
The InChIKey is LMUDHIBCXZTDBN-NOZJJQNGSA-N. The full InChI is InChI=1S/C16H14F2N2O2S/c1-3-13(22-2)15(21)9(7-19)16-20-12(8-23-16)14-10(17)5-4-6-11(14)18/h4-6,8-9,13H,3H2,1-2H3/t9-,13-/m1/s1.
What are the key properties of (2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile?
(2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile has a molecular weight of 336.36 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-oxohexanenitrile is sourced from PubChem (CID 95245251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).