3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

C14H12N2O2S — CID 47179992

IUPAC3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCOc1ccc(C(=O)C(C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C14H12N2O2S/c1-9-8-19-14(16-9)12(7-15)13(17)10-3-5-11(18-2)6-4-10/h3-6,8,12H,1-2H3
InChIKeyTYCNKDUPRFDRFS-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.95
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile

3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (PubChem CID 47179992) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
PubChem CID47179992
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
SMILESCOc1ccc(C(=O)C(C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C14H12N2O2S/c1-9-8-19-14(16-9)12(7-15)13(17)10-3-5-11(18-2)6-4-10/h3-6,8,12H,1-2H3
InChIKeyTYCNKDUPRFDRFS-UHFFFAOYSA-N
XLogP2.95
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(difluoromethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 86981877
N-[4-cyano-1-(4-methoxyphenyl)-4-(4-methyl-1,3-thiazol-2-yl)-3-oxobutyl]acetamide
CID 86981823
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
(2S)-3-(6-ethylsulfanyl-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95352714
3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 47569787
(2R)-3-[2-(2-methoxyethoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95173217
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
(2R)-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 95980077
(2S)-3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 97252320
(2S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
CID 129369415
3-(7,8-dihydronaphthalen-2-yl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 166189429
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]propanenitrile
CID 75374997

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile (CID 47179992) is 3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is COc1ccc(C(=O)C(C#N)c2nc(C)cs2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
The InChIKey is TYCNKDUPRFDRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-9-8-19-14(16-9)12(7-15)13(17)10-3-5-11(18-2)6-4-10/h3-6,8,12H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile?
3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile has a molecular weight of 272.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 47179992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).