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

C27H29N3O3S — CID 40783871

IUPAC(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
SMILESCCCCc1ccc(C[C@@H]2S/C(=C(\C#N)C(=O)N3CCOCC3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H29N3O3S/c1-2-3-7-20-10-12-21(13-11-20)18-24-26(32)30(22-8-5-4-6-9-22)27(34-24)23(19-28)25(31)29-14-16-33-17-15-29/h4-6,8-13,24H,2-3,7,14-18H2,1H3/b27-23+/t24-/m0/s1
InChIKeyFHSIAKZGRVIHSA-BSSRNLCFSA-N
MW475.61 g/mol
LogP4.31
Rot. Bonds7

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

(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (PubChem CID 40783871) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.

Molecular Properties

Compound Name(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
PubChem CID40783871
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile
SMILESCCCCc1ccc(C[C@@H]2S/C(=C(\C#N)C(=O)N3CCOCC3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H29N3O3S/c1-2-3-7-20-10-12-21(13-11-20)18-24-26(32)30(22-8-5-4-6-9-22)27(34-24)23(19-28)25(31)29-14-16-33-17-15-29/h4-6,8-13,24H,2-3,7,14-18H2,1H3/b27-23+/t24-/m0/s1
InChIKeyFHSIAKZGRVIHSA-BSSRNLCFSA-N
XLogP4.31
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.31
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-[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]-2-cyano-N-(2-phenylethyl)acetamide
CID 41066928
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-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 98340508
(2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 18875028
(2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 40927336
2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 3699720
(2Z)-2-[(5S)-5-[(4-butylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 42496956
ethyl 2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
CID 3708694
(2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
CID 18875235
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 6914825

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The IUPAC name of (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile (CID 40783871) is (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile.
What is the SMILES notation for (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The canonical SMILES for (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is CCCCc1ccc(C[C@@H]2S/C(=C(\C#N)C(=O)N3CCOCC3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
The InChIKey is FHSIAKZGRVIHSA-BSSRNLCFSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-2-3-7-20-10-12-21(13-11-20)18-24-26(32)30(22-8-5-4-6-9-22)27(34-24)23(19-28)25(31)29-14-16-33-17-15-29/h4-6,8-13,24H,2-3,7,14-18H2,1H3/b27-23+/t24-/m0/s1.
What are the key properties of (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile?
(2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile has a molecular weight of 475.61 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5S)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-morpholin-4-yl-3-oxopropanenitrile is sourced from PubChem (CID 40783871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).