(2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

C24H23N3O3S — CID 6914847

IUPAC(2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
SMILESCc1ccc(CC2S/C(=C(\C#N)C(=O)N3CCOCC3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H23N3O3S/c1-17-7-9-18(10-8-17)15-21-23(29)27(19-5-3-2-4-6-19)24(31-21)20(16-25)22(28)26-11-13-30-14-12-26/h2-10,21H,11-15H2,1H3/b24-20+
InChIKeyNCYVPMVGEUZPJG-HIXSDJFHSA-N
MW433.53 g/mol
LogP3.28
Rot. Bonds4

About (2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile

(2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (PubChem CID 6914847) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is (2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.

Molecular Properties

Compound Name(2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
PubChem CID6914847
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name(2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
SMILESCc1ccc(CC2S/C(=C(\C#N)C(=O)N3CCOCC3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C24H23N3O3S/c1-17-7-9-18(10-8-17)15-21-23(29)27(19-5-3-2-4-6-19)24(31-21)20(16-25)22(28)26-11-13-30-14-12-26/h2-10,21H,11-15H2,1H3/b24-20+
InChIKeyNCYVPMVGEUZPJG-HIXSDJFHSA-N
XLogP3.28
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.28
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

(2Z)-2-[(5R)-5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
CID 7190712
(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
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 6914825
(2Z)-N-(2-chlorophenyl)-2-cyano-2-[(5S)-5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 40995219
3-(azepan-1-yl)-2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
CID 3326792
N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5142449
ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 3708694
(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 6138109
(2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 6302500
2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 3699720
2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 4516865

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The IUPAC name of (2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (CID 6914847) is (2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.
What is the SMILES notation for (2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The canonical SMILES for (2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is Cc1ccc(CC2S/C(=C(\C#N)C(=O)N3CCOCC3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The InChIKey is NCYVPMVGEUZPJG-HIXSDJFHSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-17-7-9-18(10-8-17)15-21-23(29)27(19-5-3-2-4-6-19)24(31-21)20(16-25)22(28)26-11-13-30-14-12-26/h2-10,21H,11-15H2,1H3/b24-20+.
What are the key properties of (2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
(2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile has a molecular weight of 433.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-[(4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is sourced from PubChem (CID 6914847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).