2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile

C21H21N3O2S — CID 8780943

IUPAC2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile
SMILESCC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)COc1ccccc1C#N
InChIInChI=1S/C21H21N3O2S/c1-3-18-14-27-21(23-17-9-6-7-15(2)11-17)24(18)20(25)13-26-19-10-5-4-8-16(19)12-22/h4-11,18H,3,13-14H2,1-2H3/b23-21-/t18-/m0/s1
InChIKeyQIZRWWPWLUOIQQ-NKWDDMGQSA-N
MW379.49 g/mol
LogP4.29
Rot. Bonds5

About 2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile

2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile (PubChem CID 8780943) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile
PubChem CID8780943
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile
SMILESCC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)COc1ccccc1C#N
InChIInChI=1S/C21H21N3O2S/c1-3-18-14-27-21(23-17-9-6-7-15(2)11-17)24(18)20(25)13-26-19-10-5-4-8-16(19)12-22/h4-11,18H,3,13-14H2,1-2H3/b23-21-/t18-/m0/s1
InChIKeyQIZRWWPWLUOIQQ-NKWDDMGQSA-N
XLogP4.29
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-methylphenoxy)ethanone
CID 7915971
1-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-methoxyphenoxy)ethanone
CID 8780941
1-[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-phenoxyethanone
CID 7915922
1-[4-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]phenyl]propan-1-one
CID 7916000
4-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]benzonitrile
CID 8780937
[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-phenylmethanone
CID 7915910
[(4R)-4-ethyl-2-phenylimino-1,3-thiazolidin-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 8781080
2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 83137794
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]benzonitrile
CID 4303205
1-[(4S)-4-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-3-yl]-3-phenylpropan-1-one
CID 7916332
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 102738509
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275716

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile (CID 8780943) is 2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile is CC[C@H]1CS/C(=N\c2cccc(C)c2)N1C(=O)COc1ccccc1C#N.
What is the InChIKey of 2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is QIZRWWPWLUOIQQ-NKWDDMGQSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-3-18-14-27-21(23-17-9-6-7-15(2)11-17)24(18)20(25)13-26-19-10-5-4-8-16(19)12-22/h4-11,18H,3,13-14H2,1-2H3/b23-21-/t18-/m0/s1.
What are the key properties of 2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile?
2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 379.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 8780943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).