3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C14H10F2N2O2S — CID 86981877

IUPAC3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cccc(OC(F)F)c2)n1
InChIInChI=1S/C14H10F2N2O2S/c1-8-7-21-13(18-8)11(6-17)12(19)9-3-2-4-10(5-9)20-14(15)16/h2-5,7,11,14H,1H3
InChIKeyHEBFOTACGMMJQJ-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.54
Rot. Bonds5

About 3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 86981877) has the molecular formula C14H10F2N2O2S and a molecular weight of 308.31 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID86981877
Molecular FormulaC14H10F2N2O2S
Molecular Weight308.31 g/mol
Exact Mass308.04
IUPAC Name3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCc1csc(C(C#N)C(=O)c2cccc(OC(F)F)c2)n1
InChIInChI=1S/C14H10F2N2O2S/c1-8-7-21-13(18-8)11(6-17)12(19)9-3-2-4-10(5-9)20-14(15)16/h2-5,7,11,14H,1H3
InChIKeyHEBFOTACGMMJQJ-UHFFFAOYSA-N
XLogP3.54
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 86981877) is 3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is Cc1csc(C(C#N)C(=O)c2cccc(OC(F)F)c2)n1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is HEBFOTACGMMJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O2S/c1-8-7-21-13(18-8)11(6-17)12(19)9-3-2-4-10(5-9)20-14(15)16/h2-5,7,11,14H,1H3.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 308.31 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 86981877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).