(2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C29H26ClN3O2S — CID 40927336

IUPAC(2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C2/S[C@H](Cc3cccc(Cl)c3)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C29H26ClN3O2S/c1-2-3-8-20-13-15-23(16-14-20)32-27(34)25(19-31)29-33(24-11-5-4-6-12-24)28(35)26(36-29)18-21-9-7-10-22(30)17-21/h4-7,9-17,26H,2-3,8,18H2,1H3,(H,32,34)/b29-25+/t26-/m1/s1
InChIKeyONQDQCVABYAXLX-VOUPIIBTSA-N
MW516.07 g/mol
LogP6.75
Rot. Bonds8

About (2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

(2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 40927336) has the molecular formula C29H26ClN3O2S and a molecular weight of 516.07 g/mol. Its IUPAC name is (2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

Compound Name(2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
PubChem CID40927336
Molecular FormulaC29H26ClN3O2S
Molecular Weight516.07 g/mol
Exact Mass515.14
IUPAC Name(2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C2/S[C@H](Cc3cccc(Cl)c3)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C29H26ClN3O2S/c1-2-3-8-20-13-15-23(16-14-20)32-27(34)25(19-31)29-33(24-11-5-4-6-12-24)28(35)26(36-29)18-21-9-7-10-22(30)17-21/h4-7,9-17,26H,2-3,8,18H2,1H3,(H,32,34)/b29-25+/t26-/m1/s1
InChIKeyONQDQCVABYAXLX-VOUPIIBTSA-N
XLogP6.75
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.07
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 98340508
(2Z)-2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 18875491
N-(3-chlorophenyl)-2-cyano-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4528380
(2Z)-N-(3-chlorophenyl)-2-cyano-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6141040
(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-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
CID 71967073
(2Z)-2-[(5R)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
CID 1177652
2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide
CID 3776605
2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4977383
(2Z)-2-[(5S)-5-[(4-butylphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 42496956
(2Z)-N-(4-bromophenyl)-2-cyano-2-[5-[(3-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6297352
(2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 40995178

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The IUPAC name of (2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 40927336) is (2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.
What is the SMILES notation for (2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The canonical SMILES for (2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is CCCCc1ccc(NC(=O)/C(C#N)=C2/S[C@H](Cc3cccc(Cl)c3)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of (2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The InChIKey is ONQDQCVABYAXLX-VOUPIIBTSA-N. The full InChI is InChI=1S/C29H26ClN3O2S/c1-2-3-8-20-13-15-23(16-14-20)32-27(34)25(19-31)29-33(24-11-5-4-6-12-24)28(35)26(36-29)18-21-9-7-10-22(30)17-21/h4-7,9-17,26H,2-3,8,18H2,1H3,(H,32,34)/b29-25+/t26-/m1/s1.
What are the key properties of (2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
(2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 516.07 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(4-butylphenyl)-2-[(5R)-5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 40927336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).