(2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

C26H20ClN3O3S — CID 40995178

IUPAC(2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
SMILESCOc1ccc(C[C@H]2S/C(=C(/C#N)C(=O)Nc3ccc(Cl)cc3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H20ClN3O3S/c1-33-21-13-7-17(8-14-21)15-23-25(32)30(20-5-3-2-4-6-20)26(34-23)22(16-28)24(31)29-19-11-9-18(27)10-12-19/h2-14,23H,15H2,1H3,(H,29,31)/b26-22-/t23-/m1/s1
InChIKeyREEQEGFJEMWWAH-YMGIJWJESA-N
MW489.98 g/mol
LogP5.41
Rot. Bonds6

About (2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 40995178) has the molecular formula C26H20ClN3O3S and a molecular weight of 489.98 g/mol. Its IUPAC name is (2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID40995178
Molecular FormulaC26H20ClN3O3S
Molecular Weight489.98 g/mol
Exact Mass489.09
IUPAC Name(2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
SMILESCOc1ccc(C[C@H]2S/C(=C(/C#N)C(=O)Nc3ccc(Cl)cc3)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H20ClN3O3S/c1-33-21-13-7-17(8-14-21)15-23-25(32)30(20-5-3-2-4-6-20)26(34-23)22(16-28)24(31)29-19-11-9-18(27)10-12-19/h2-14,23H,15H2,1H3,(H,29,31)/b26-22-/t23-/m1/s1
InChIKeyREEQEGFJEMWWAH-YMGIJWJESA-N
XLogP5.41
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-methoxyphenyl)acetamide
CID 6288758
ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 98148520
(2Z)-2-[(5R)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 41271944
(2Z)-2-cyano-2-[3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875505
2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-fluorophenyl)acetamide
CID 3427064
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 6914825
N-benzyl-2-[5-[(4-chlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 3812004
(2Z)-2-cyano-2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875502
(2Z)-2-[5-benzyl-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
CID 18875527
2-cyano-N-(3,4-dichlorophenyl)-2-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4977383
(2Z)-2-[5-[(4-chlorophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 18874964
(2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methylphenyl)acetamide
CID 18875744

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (CID 40995178) is (2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is COc1ccc(C[C@H]2S/C(=C(/C#N)C(=O)Nc3ccc(Cl)cc3)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of (2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is REEQEGFJEMWWAH-YMGIJWJESA-N. The full InChI is InChI=1S/C26H20ClN3O3S/c1-33-21-13-7-17(8-14-21)15-23-25(32)30(20-5-3-2-4-6-20)26(34-23)22(16-28)24(31)29-19-11-9-18(27)10-12-19/h2-14,23H,15H2,1H3,(H,29,31)/b26-22-/t23-/m1/s1.
What are the key properties of (2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 489.98 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 40995178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).