(2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

C23H21N3O3S — CID 7190712

IUPAC(2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
SMILESN#C/C(C(=O)N1CCOCC1)=C1/S[C@H](Cc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C23H21N3O3S/c24-16-19(21(27)25-11-13-29-14-12-25)23-26(18-9-5-2-6-10-18)22(28)20(30-23)15-17-7-3-1-4-8-17/h1-10,20H,11-15H2/b23-19-/t20-/m1/s1
InChIKeyJDEZBWGFYMVYEN-LBMWUGKUSA-N
MW419.51 g/mol
LogP2.97
Rot. Bonds4

About (2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

(2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (PubChem CID 7190712) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is (2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
PubChem CID7190712
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name(2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
SMILESN#C/C(C(=O)N1CCOCC1)=C1/S[C@H](Cc2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C23H21N3O3S/c24-16-19(21(27)25-11-13-29-14-12-25)23-26(18-9-5-2-6-10-18)22(28)20(30-23)15-17-7-3-1-4-8-17/h1-10,20H,11-15H2/b23-19-/t20-/m1/s1
InChIKeyJDEZBWGFYMVYEN-LBMWUGKUSA-N
XLogP2.97
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 6914847
(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 40783871
2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 3489184
3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
CID 3326792
ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 3708694
2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 3699720
N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 3812004
(2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 41271949
(2Z)-2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-methoxyphenyl)acetamide
CID 6288758
N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5142449
(2Z)-N-benzyl-2-[5-benzyl-3-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 6011071
(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 41066928

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The IUPAC name of (2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (CID 7190712) is (2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.
What is the SMILES notation for (2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The canonical SMILES for (2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is N#C/C(C(=O)N1CCOCC1)=C1/S[C@H](Cc2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of (2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The InChIKey is JDEZBWGFYMVYEN-LBMWUGKUSA-N. The full InChI is InChI=1S/C23H21N3O3S/c24-16-19(21(27)25-11-13-29-14-12-25)23-26(18-9-5-2-6-10-18)22(28)20(30-23)15-17-7-3-1-4-8-17/h1-10,20H,11-15H2/b23-19-/t20-/m1/s1.
What are the key properties of (2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
(2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile has a molecular weight of 419.51 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is sourced from PubChem (CID 7190712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).