(2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide

C27H21Cl2N3O2S — CID 98157375

IUPAC(2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)/C(C#N)=C1/S[C@@H](Cc2cc(Cl)ccc2Cl)C(=O)N1c1ccccc1
InChIInChI=1S/C27H21Cl2N3O2S/c1-16-7-6-8-17(2)24(16)31-25(33)21(15-30)27-32(20-9-4-3-5-10-20)26(34)23(35-27)14-18-13-19(28)11-12-22(18)29/h3-13,23H,14H2,1-2H3,(H,31,33)/b27-21+/t23-/m0/s1
InChIKeyYUTRFSWAZHGHHB-BHZNVDEZSA-N
MW522.46 g/mol
LogP6.68
Rot. Bonds5

About (2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide

(2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 98157375) has the molecular formula C27H21Cl2N3O2S and a molecular weight of 522.46 g/mol. Its IUPAC name is (2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide
PubChem CID98157375
Molecular FormulaC27H21Cl2N3O2S
Molecular Weight522.46 g/mol
Exact Mass521.07
IUPAC Name(2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)/C(C#N)=C1/S[C@@H](Cc2cc(Cl)ccc2Cl)C(=O)N1c1ccccc1
InChIInChI=1S/C27H21Cl2N3O2S/c1-16-7-6-8-17(2)24(16)31-25(33)21(15-30)27-32(20-9-4-3-5-10-20)26(34)23(35-27)14-18-13-19(28)11-12-22(18)29/h3-13,23H,14H2,1-2H3,(H,31,33)/b27-21+/t23-/m0/s1
InChIKeyYUTRFSWAZHGHHB-BHZNVDEZSA-N
XLogP6.68
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 56.68
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

2-[5-[(2-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,6-dimethylphenyl)acetamide
CID 5195850
(2Z)-2-cyano-N-(2,5-dichlorophenyl)-2-[5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6231107
(2Z)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 41271927
N-benzyl-2-[3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 5205578
2-[5-[(3-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide
CID 3776605
(2Z)-2-cyano-2-[(5R)-5-[(2,5-dichlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 98158067
(2E)-2-[(5S)-3-(4-chlorophenyl)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
CID 98184996
N-(3-chlorophenyl)-2-cyano-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4528380
(2Z)-N-(3-chlorophenyl)-2-cyano-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6141040
(2Z)-2-[5-[(4-bromophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,5-dichlorophenyl)acetamide
CID 6222550
(2E)-2-[(5R)-5-[(4-butylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 98340508
(2Z)-2-[(5R)-3-(4-bromophenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-chlorophenyl)-2-cyanoacetamide
CID 98158136

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of (2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide (CID 98157375) is (2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for (2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for (2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)/C(C#N)=C1/S[C@@H](Cc2cc(Cl)ccc2Cl)C(=O)N1c1ccccc1.
What is the InChIKey of (2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is YUTRFSWAZHGHHB-BHZNVDEZSA-N. The full InChI is InChI=1S/C27H21Cl2N3O2S/c1-16-7-6-8-17(2)24(16)31-25(33)21(15-30)27-32(20-9-4-3-5-10-20)26(34)23(35-27)14-18-13-19(28)11-12-22(18)29/h3-13,23H,14H2,1-2H3,(H,31,33)/b27-21+/t23-/m0/s1.
What are the key properties of (2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide?
(2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 522.46 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[(5S)-5-[(2,5-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 98157375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).