2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile

C18H14N2O3S — CID 86981824

IUPAC2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile
SMILESCc1csc(C(C#N)C(=O)c2occc2COc2ccccc2)n1
InChIInChI=1S/C18H14N2O3S/c1-12-11-24-18(20-12)15(9-19)16(21)17-13(7-8-22-17)10-23-14-5-3-2-4-6-14/h2-8,11,15H,10H2,1H3
InChIKeyWGJLRDLJVPEUNX-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.11
Rot. Bonds6

About 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile

2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile (PubChem CID 86981824) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile
PubChem CID86981824
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile
SMILESCc1csc(C(C#N)C(=O)c2occc2COc2ccccc2)n1
InChIInChI=1S/C18H14N2O3S/c1-12-11-24-18(20-12)15(9-19)16(21)17-13(7-8-22-17)10-23-14-5-3-2-4-6-14/h2-8,11,15H,10H2,1H3
InChIKeyWGJLRDLJVPEUNX-UHFFFAOYSA-N
XLogP4.11
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-(5-phenoxypyrazin-2-yl)propanenitrile
CID 75441901
(2R)-3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95173217
3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47569787
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47179992
(2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 92786947
(2R)-3-(1-benzofuran-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 2323220
N-benzyl-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 71911030
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 40984819
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-benzylphenoxy)acetate
CID 40984805
N-(5-methyl-1,3-thiazol-2-yl)-3-(phenoxymethyl)furan-2-carboxamide
CID 17457516
5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 47569743
4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile?
The IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile (CID 86981824) is 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile is Cc1csc(C(C#N)C(=O)c2occc2COc2ccccc2)n1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile?
The InChIKey is WGJLRDLJVPEUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-12-11-24-18(20-12)15(9-19)16(21)17-13(7-8-22-17)10-23-14-5-3-2-4-6-14/h2-8,11,15H,10H2,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile?
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile has a molecular weight of 338.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[3-(phenoxymethyl)furan-2-yl]propanenitrile is sourced from PubChem (CID 86981824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).