(2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C17H19N3O2S — CID 8811492

IUPAC(2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCOc1ccc(CC/N=C/[C@@H](C#N)c2nc(C)cs2)cc1OC
InChIInChI=1S/C17H19N3O2S/c1-12-11-23-17(20-12)14(9-18)10-19-7-6-13-4-5-15(21-2)16(8-13)22-3/h4-5,8,10-11,14H,6-7H2,1-3H3/b19-10+/t14-/m1/s1
InChIKeyUCUKNOHICJXZMP-LEBHLANCSA-N
MW329.43 g/mol
LogP3.39
Rot. Bonds7

About (2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

(2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8811492) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name(2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8811492
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCOc1ccc(CC/N=C/[C@@H](C#N)c2nc(C)cs2)cc1OC
InChIInChI=1S/C17H19N3O2S/c1-12-11-23-17(20-12)14(9-18)10-19-7-6-13-4-5-15(21-2)16(8-13)22-3/h4-5,8,10-11,14H,6-7H2,1-3H3/b19-10+/t14-/m1/s1
InChIKeyUCUKNOHICJXZMP-LEBHLANCSA-N
XLogP3.39
TPSA67.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8951925
(2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8821716
(2R)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8812485
(2R)-3-(furan-2-ylmethylimino)-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8811081
[(1S)-2-[[(2S)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethylidene]amino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 8812347
3-[(2R)-2-(diethylamino)-2-phenylethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8812706
(2R)-3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8821635
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]iminopropanenitrile
CID 8821627
(2S)-3-(2-methyl-2-morpholin-4-ium-4-ylpropyl)imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8812268
3-[[(2R)-1-ethylpyrrolidin-2-yl]methylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8811959
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate
CID 8876280
3-[4-(2-methylbutan-2-yl)cyclohexyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8821799

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of (2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8811492) is (2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for (2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for (2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is COc1ccc(CC/N=C/[C@@H](C#N)c2nc(C)cs2)cc1OC.
What is the InChIKey of (2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is UCUKNOHICJXZMP-LEBHLANCSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-11-23-17(20-12)14(9-18)10-19-7-6-13-4-5-15(21-2)16(8-13)22-3/h4-5,8,10-11,14H,6-7H2,1-3H3/b19-10+/t14-/m1/s1.
What are the key properties of (2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
(2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 329.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8811492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).