(2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C33H35N3O2S — CID 18875028

IUPAC(2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESCCCCc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccccc3)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C33H35N3O2S/c1-4-5-9-24-12-14-25(15-13-24)20-30-32(38)36(28-18-16-27(17-19-28)23(2)3)33(39-30)29(21-34)31(37)35-22-26-10-7-6-8-11-26/h6-8,10-19,23,30H,4-5,9,20,22H2,1-3H3,(H,35,37)/b33-29-
InChIKeyRZJIVQDZKBIWNM-IYOYZZHUSA-N
MW537.73 g/mol
LogP6.90
Rot. Bonds10

About (2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

(2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 18875028) has the molecular formula C33H35N3O2S and a molecular weight of 537.73 g/mol. Its IUPAC name is (2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

Compound Name(2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
PubChem CID18875028
Molecular FormulaC33H35N3O2S
Molecular Weight537.73 g/mol
Exact Mass537.24
IUPAC Name(2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
SMILESCCCCc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccccc3)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C33H35N3O2S/c1-4-5-9-24-12-14-25(15-13-24)20-30-32(38)36(28-18-16-27(17-19-28)23(2)3)33(39-30)29(21-34)31(37)35-22-26-10-7-6-8-11-26/h6-8,10-19,23,30H,4-5,9,20,22H2,1-3H3,(H,35,37)/b33-29-
InChIKeyRZJIVQDZKBIWNM-IYOYZZHUSA-N
XLogP6.90
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.73
LogP ≤ 56.90
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The IUPAC name of (2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 18875028) is (2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.
What is the SMILES notation for (2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The canonical SMILES for (2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is CCCCc1ccc(CC2S/C(=C(/C#N)C(=O)NCc3ccccc3)N(c3ccc(C(C)C)cc3)C2=O)cc1.
What is the InChIKey of (2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
The InChIKey is RZJIVQDZKBIWNM-IYOYZZHUSA-N. The full InChI is InChI=1S/C33H35N3O2S/c1-4-5-9-24-12-14-25(15-13-24)20-30-32(38)36(28-18-16-27(17-19-28)23(2)3)33(39-30)29(21-34)31(37)35-22-26-10-7-6-8-11-26/h6-8,10-19,23,30H,4-5,9,20,22H2,1-3H3,(H,35,37)/b33-29-.
What are the key properties of (2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?
(2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 537.73 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-benzyl-2-[5-[(4-butylphenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 18875028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).