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

C20H15BrClN3O2S — CID 1177799

IUPAC(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1\S[C@@H](Cc2ccccc2Cl)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H15BrClN3O2S/c1-24-18(26)15(11-23)20-25(14-8-6-13(21)7-9-14)19(27)17(28-20)10-12-4-2-3-5-16(12)22/h2-9,17H,10H2,1H3,(H,24,26)/b20-15-/t17-/m0/s1
InChIKeyNMSKSJNLFCBHPZ-SWEXZPIWSA-N
MW476.78 g/mol
LogP4.27
Rot. Bonds4

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

(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (PubChem CID 1177799) has the molecular formula C20H15BrClN3O2S and a molecular weight of 476.78 g/mol. Its IUPAC name is (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
PubChem CID1177799
Molecular FormulaC20H15BrClN3O2S
Molecular Weight476.78 g/mol
Exact Mass474.98
IUPAC Name(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1\S[C@@H](Cc2ccccc2Cl)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H15BrClN3O2S/c1-24-18(26)15(11-23)20-25(14-8-6-13(21)7-9-14)19(27)17(28-20)10-12-4-2-3-5-16(12)22/h2-9,17H,10H2,1H3,(H,24,26)/b20-15-/t17-/m0/s1
InChIKeyNMSKSJNLFCBHPZ-SWEXZPIWSA-N
XLogP4.27
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.78
LogP ≤ 54.27
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

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-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
CID 98158136
2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide
CID 5195850
2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-chlorophenyl)-2-cyanoacetamide
CID 3322823
(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)-2-[5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide
CID 18875628
(2Z)-2-[(5S)-5-benzyl-3-(4-bromophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 41271949
(2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 18874921
(2Z)-2-cyano-2-[5-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 18874937
(2Z)-2-[(5S)-3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 1177717
2-[5-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 3327505

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The IUPAC name of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide (CID 1177799) is (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide.
What is the SMILES notation for (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The canonical SMILES for (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is CNC(=O)/C(C#N)=C1\S[C@@H](Cc2ccccc2Cl)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
The InChIKey is NMSKSJNLFCBHPZ-SWEXZPIWSA-N. The full InChI is InChI=1S/C20H15BrClN3O2S/c1-24-18(26)15(11-23)20-25(14-8-6-13(21)7-9-14)19(27)17(28-20)10-12-4-2-3-5-16(12)22/h2-9,17H,10H2,1H3,(H,24,26)/b20-15-/t17-/m0/s1.
What are the key properties of (2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide?
(2Z)-2-[(5S)-3-(4-bromophenyl)-5-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide has a molecular weight of 476.78 g/mol, XLogP of 4.27, 4 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-[(2-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide is sourced from PubChem (CID 1177799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).