(2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C22H21N3O3S — CID 2006886

IUPAC(2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCOc1cccc(N2C(=O)[C@@H](Cc3ccc(C)c(C)c3)S/C2=C(\C#N)C(N)=O)c1
InChIInChI=1S/C22H21N3O3S/c1-13-7-8-15(9-14(13)2)10-19-21(27)25(16-5-4-6-17(11-16)28-3)22(29-19)18(12-23)20(24)26/h4-9,11,19H,10H2,1-3H3,(H2,24,26)/b22-18+/t19-/m1/s1
InChIKeySDQTVTDLVGOPQL-ODUYVQIQSA-N
MW407.50 g/mol
LogP3.22
Rot. Bonds5

About (2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 2006886) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID2006886
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCOc1cccc(N2C(=O)[C@@H](Cc3ccc(C)c(C)c3)S/C2=C(\C#N)C(N)=O)c1
InChIInChI=1S/C22H21N3O3S/c1-13-7-8-15(9-14(13)2)10-19-21(27)25(16-5-4-6-17(11-16)28-3)22(29-19)18(12-23)20(24)26/h4-9,11,19H,10H2,1-3H3,(H2,24,26)/b22-18+/t19-/m1/s1
InChIKeySDQTVTDLVGOPQL-ODUYVQIQSA-N
XLogP3.22
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.22
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

2-cyano-2-[3-(3-methoxyphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 3820435
(2Z)-2-[(5R)-5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 2240390
2-[5-[(3-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 4516863
(2Z)-N-benzyl-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875103
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(3,4-dimethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
CID 18875447
(2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 18874986
(2Z)-2-[3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
CID 6060852
(2Z)-2-cyano-2-[(5R)-5-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 41078790
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 18874984
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
CID 18875784
(2E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5R)-5-[(2-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 41066913
2-[5-[(3-chloro-4-methylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
CID 3326404

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 2006886) is (2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is COc1cccc(N2C(=O)[C@@H](Cc3ccc(C)c(C)c3)S/C2=C(\C#N)C(N)=O)c1.
What is the InChIKey of (2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is SDQTVTDLVGOPQL-ODUYVQIQSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-13-7-8-15(9-14(13)2)10-19-21(27)25(16-5-4-6-17(11-16)28-3)22(29-19)18(12-23)20(24)26/h4-9,11,19H,10H2,1-3H3,(H2,24,26)/b22-18+/t19-/m1/s1.
What are the key properties of (2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 407.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[(5R)-5-[(3,4-dimethylphenyl)methyl]-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 2006886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).