(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide

C26H27N3O2S — CID 18875118

IUPAC(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)/C(C#N)=C1\SC(Cc2ccc(CC)cc2)C(=O)N1c1ccc(CC)cc1
InChIInChI=1S/C26H27N3O2S/c1-4-15-28-24(30)22(17-27)26-29(21-13-11-19(6-3)12-14-21)25(31)23(32-26)16-20-9-7-18(5-2)8-10-20/h4,7-14,23H,1,5-6,15-16H2,2-3H3,(H,28,30)/b26-22-
InChIKeyJCUVDOZULBYTTA-ROMGYVFFSA-N
MW445.59 g/mol
LogP4.54
Rot. Bonds8

About (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide

(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide (PubChem CID 18875118) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide
PubChem CID18875118
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)/C(C#N)=C1\SC(Cc2ccc(CC)cc2)C(=O)N1c1ccc(CC)cc1
InChIInChI=1S/C26H27N3O2S/c1-4-15-28-24(30)22(17-27)26-29(21-13-11-19(6-3)12-14-21)25(31)23(32-26)16-20-9-7-18(5-2)8-10-20/h4,7-14,23H,1,5-6,15-16H2,2-3H3,(H,28,30)/b26-22-
InChIKeyJCUVDOZULBYTTA-ROMGYVFFSA-N
XLogP4.54
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-prop-2-enylacetamide
CID 18875132
2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 3699720
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 6914825
(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
CID 18875692
(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide
CID 18875198
(2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875001
N-benzyl-2-[5-benzyl-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5142449
(2Z)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide
CID 18875221
(2E)-2-cyano-N-(4-fluorophenyl)-2-[(5S)-3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 40968931
N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5044384
(2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
CID 18875738
2-[5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 4516864

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide?
The IUPAC name of (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide (CID 18875118) is (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide is C=CCNC(=O)/C(C#N)=C1\SC(Cc2ccc(CC)cc2)C(=O)N1c1ccc(CC)cc1.
What is the InChIKey of (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide?
The InChIKey is JCUVDOZULBYTTA-ROMGYVFFSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-4-15-28-24(30)22(17-27)26-29(21-13-11-19(6-3)12-14-21)25(31)23(32-26)16-20-9-7-18(5-2)8-10-20/h4,7-14,23H,1,5-6,15-16H2,2-3H3,(H,28,30)/b26-22-.
What are the key properties of (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide?
(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide has a molecular weight of 445.59 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-prop-2-enylacetamide is sourced from PubChem (CID 18875118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).