(2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide

C25H18BrN3O2S — CID 41271949

IUPAC(2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
SMILESN#C/C(C(=O)Nc1ccccc1)=C1/S[C@@H](Cc2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C25H18BrN3O2S/c26-18-11-13-20(14-12-18)29-24(31)22(15-17-7-3-1-4-8-17)32-25(29)21(16-27)23(30)28-19-9-5-2-6-10-19/h1-14,22H,15H2,(H,28,30)/b25-21-/t22-/m0/s1
InChIKeyHAJFEVCWCQYDMK-JSIHEXFSSA-N
MW504.41 g/mol
LogP5.51
Rot. Bonds5

About (2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide

(2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide (PubChem CID 41271949) has the molecular formula C25H18BrN3O2S and a molecular weight of 504.41 g/mol. Its IUPAC name is (2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide.

Molecular Properties

Compound Name(2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
PubChem CID41271949
Molecular FormulaC25H18BrN3O2S
Molecular Weight504.41 g/mol
Exact Mass503.03
IUPAC Name(2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
SMILESN#C/C(C(=O)Nc1ccccc1)=C1/S[C@@H](Cc2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C25H18BrN3O2S/c26-18-11-13-20(14-12-18)29-24(31)22(15-17-7-3-1-4-8-17)32-25(29)21(16-27)23(30)28-19-9-5-2-6-10-19/h1-14,22H,15H2,(H,28,30)/b25-21-/t22-/m0/s1
InChIKeyHAJFEVCWCQYDMK-JSIHEXFSSA-N
XLogP5.51
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 55.51
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

(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 98158123
(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 6138109
N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5044384
(2Z)-N-(4-bromophenyl)-2-cyano-2-[5-[(3-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6297352
(2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 18875527
(2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 6110496
(2Z)-2-[(5S)-5-[(4-bromophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
CID 1177662
2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide
CID 3322823
(2Z)-2-[(5R)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 41271944
N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4978717
(2Z)-2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-methoxyphenyl)acetamide
CID 6288758
2-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
CID 71967073

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?
The IUPAC name of (2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide (CID 41271949) is (2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide.
What is the SMILES notation for (2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?
The canonical SMILES for (2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide is N#C/C(C(=O)Nc1ccccc1)=C1/S[C@@H](Cc2ccccc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?
The InChIKey is HAJFEVCWCQYDMK-JSIHEXFSSA-N. The full InChI is InChI=1S/C25H18BrN3O2S/c26-18-11-13-20(14-12-18)29-24(31)22(15-17-7-3-1-4-8-17)32-25(29)21(16-27)23(30)28-19-9-5-2-6-10-19/h1-14,22H,15H2,(H,28,30)/b25-21-/t22-/m0/s1.
What are the key properties of (2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?
(2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide has a molecular weight of 504.41 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide is sourced from PubChem (CID 41271949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).