(2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide

C26H19BrClN3O2S — CID 98158136

IUPAC(2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
SMILESCc1ccccc1C[C@H]1S/C(=C(/C#N)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C26H19BrClN3O2S/c1-16-4-2-3-5-17(16)14-23-25(33)31(21-12-6-18(27)7-13-21)26(34-23)22(15-29)24(32)30-20-10-8-19(28)9-11-20/h2-13,23H,14H2,1H3,(H,30,32)/b26-22-/t23-/m1/s1
InChIKeyOGNORGYGGMXMBZ-YMGIJWJESA-N
MW552.88 g/mol
LogP6.48
Rot. Bonds5

About (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide

(2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide (PubChem CID 98158136) has the molecular formula C26H19BrClN3O2S and a molecular weight of 552.88 g/mol. Its IUPAC name is (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide.

Molecular Properties

Compound Name(2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
PubChem CID98158136
Molecular FormulaC26H19BrClN3O2S
Molecular Weight552.88 g/mol
Exact Mass551.01
IUPAC Name(2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
SMILESCc1ccccc1C[C@H]1S/C(=C(/C#N)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C26H19BrClN3O2S/c1-16-4-2-3-5-17(16)14-23-25(33)31(21-12-6-18(27)7-13-21)26(34-23)22(15-29)24(32)30-20-10-8-19(28)9-11-20/h2-13,23H,14H2,1H3,(H,30,32)/b26-22-/t23-/m1/s1
InChIKeyOGNORGYGGMXMBZ-YMGIJWJESA-N
XLogP6.48
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.88
LogP ≤ 56.48
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'}

Analyze (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide with MolForge

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Related Compounds

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-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 1177799
(2Z)-2-cyano-2-[3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875505
2-[3-(4-bromophenyl)-5-[(3-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
CID 71967073
N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5044384
(2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 41271949
(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 6138109
(2E)-2-[(5S)-5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
CID 2003103
2-[5-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
CID 5155732
(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-[(5S)-5-[(4-bromophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-methylphenyl)acetamide
CID 1177662
(2Z)-N-(4-bromophenyl)-2-cyano-2-[3-(4-fluorophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 6110496

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide?
The IUPAC name of (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide (CID 98158136) is (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide.
What is the SMILES notation for (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide?
The canonical SMILES for (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide is Cc1ccccc1C[C@H]1S/C(=C(/C#N)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide?
The InChIKey is OGNORGYGGMXMBZ-YMGIJWJESA-N. The full InChI is InChI=1S/C26H19BrClN3O2S/c1-16-4-2-3-5-17(16)14-23-25(33)31(21-12-6-18(27)7-13-21)26(34-23)22(15-29)24(32)30-20-10-8-19(28)9-11-20/h2-13,23H,14H2,1H3,(H,30,32)/b26-22-/t23-/m1/s1.
What are the key properties of (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide?
(2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide has a molecular weight of 552.88 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide is sourced from PubChem (CID 98158136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).