(2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

C17H19N3O2S — CID 8821716

IUPAC(2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCOc1ccc(OC)c([C@H](C)/N=C/[C@H](C#N)c2nc(C)cs2)c1
InChIInChI=1S/C17H19N3O2S/c1-11-10-23-17(20-11)13(8-18)9-19-12(2)15-7-14(21-3)5-6-16(15)22-4/h5-7,9-10,12-13H,1-4H3/b19-9+/t12-,13-/m0/s1
InChIKeyVBAHVHWOOPPDII-YWYYJGQGSA-N
MW329.43 g/mol
LogP3.91
Rot. Bonds6

About (2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile

(2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (PubChem CID 8821716) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is (2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name(2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
PubChem CID8821716
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name(2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
SMILESCOc1ccc(OC)c([C@H](C)/N=C/[C@H](C#N)c2nc(C)cs2)c1
InChIInChI=1S/C17H19N3O2S/c1-11-10-23-17(20-11)13(8-18)9-19-12(2)15-7-14(21-3)5-6-16(15)22-4/h5-7,9-10,12-13H,1-4H3/b19-9+/t12-,13-/m0/s1
InChIKeyVBAHVHWOOPPDII-YWYYJGQGSA-N
XLogP3.91
TPSA67.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of (2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile (CID 8821716) is (2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for (2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for (2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is COc1ccc(OC)c([C@H](C)/N=C/[C@H](C#N)c2nc(C)cs2)c1.
What is the InChIKey of (2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
The InChIKey is VBAHVHWOOPPDII-YWYYJGQGSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11-10-23-17(20-11)13(8-18)9-19-12(2)15-7-14(21-3)5-6-16(15)22-4/h5-7,9-10,12-13H,1-4H3/b19-9+/t12-,13-/m0/s1.
What are the key properties of (2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile?
(2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile has a molecular weight of 329.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]imino-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 8821716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).