(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide

C28H24BrN3O2S — CID 98158226

IUPAC(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
SMILESCc1ccc(C[C@@H]2S/C(=C(/C#N)C(=O)NCCc3ccccc3)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C28H24BrN3O2S/c1-19-7-9-21(10-8-19)17-25-27(34)32(23-13-11-22(29)12-14-23)28(35-25)24(18-30)26(33)31-16-15-20-5-3-2-4-6-20/h2-14,25H,15-17H2,1H3,(H,31,33)/b28-24-/t25-/m0/s1
InChIKeyVOJQYIPBQUIWAV-UZEPBSNMSA-N
MW546.49 g/mol
LogP5.54
Rot. Bonds7

About (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide

(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide (PubChem CID 98158226) has the molecular formula C28H24BrN3O2S and a molecular weight of 546.49 g/mol. Its IUPAC name is (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
PubChem CID98158226
Molecular FormulaC28H24BrN3O2S
Molecular Weight546.49 g/mol
Exact Mass545.08
IUPAC Name(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
SMILESCc1ccc(C[C@@H]2S/C(=C(/C#N)C(=O)NCCc3ccccc3)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C28H24BrN3O2S/c1-19-7-9-21(10-8-19)17-25-27(34)32(23-13-11-22(29)12-14-23)28(35-25)24(18-30)26(33)31-16-15-20-5-3-2-4-6-20/h2-14,25H,15-17H2,1H3,(H,31,33)/b28-24-/t25-/m0/s1
InChIKeyVOJQYIPBQUIWAV-UZEPBSNMSA-N
XLogP5.54
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 55.54
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)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide?
The IUPAC name of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide (CID 98158226) is (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide.
What is the SMILES notation for (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide?
The canonical SMILES for (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide is Cc1ccc(C[C@@H]2S/C(=C(/C#N)C(=O)NCCc3ccccc3)N(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide?
The InChIKey is VOJQYIPBQUIWAV-UZEPBSNMSA-N. The full InChI is InChI=1S/C28H24BrN3O2S/c1-19-7-9-21(10-8-19)17-25-27(34)32(23-13-11-22(29)12-14-23)28(35-25)24(18-30)26(33)31-16-15-20-5-3-2-4-6-20/h2-14,25H,15-17H2,1H3,(H,31,33)/b28-24-/t25-/m0/s1.
What are the key properties of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide?
(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide has a molecular weight of 546.49 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 98158226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).