(2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide

C22H21N3O4S — CID 16649375

IUPAC(2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1/SC(Cc2ccc(OC)cc2)C(=O)N1c1ccccc1OC
InChIInChI=1S/C22H21N3O4S/c1-24-20(26)16(13-23)22-25(17-6-4-5-7-18(17)29-3)21(27)19(30-22)12-14-8-10-15(28-2)11-9-14/h4-11,19H,12H2,1-3H3,(H,24,26)/b22-16+
InChIKeyUVZQGUQUZASOSJ-CJLVFECKSA-N
MW423.49 g/mol
LogP2.88
Rot. Bonds6

About (2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide

(2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide (PubChem CID 16649375) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is (2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
PubChem CID16649375
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name(2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide
SMILESCNC(=O)/C(C#N)=C1/SC(Cc2ccc(OC)cc2)C(=O)N1c1ccccc1OC
InChIInChI=1S/C22H21N3O4S/c1-24-20(26)16(13-23)22-25(17-6-4-5-7-18(17)29-3)21(27)19(30-22)12-14-8-10-15(28-2)11-9-14/h4-11,19H,12H2,1-3H3,(H,24,26)/b22-16+
InChIKeyUVZQGUQUZASOSJ-CJLVFECKSA-N
XLogP2.88
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The IUPAC name of (2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide (CID 16649375) is (2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide.
What is the SMILES notation for (2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The canonical SMILES for (2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide is CNC(=O)/C(C#N)=C1/SC(Cc2ccc(OC)cc2)C(=O)N1c1ccccc1OC.
What is the InChIKey of (2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
The InChIKey is UVZQGUQUZASOSJ-CJLVFECKSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-24-20(26)16(13-23)22-25(17-6-4-5-7-18(17)29-3)21(27)19(30-22)12-14-8-10-15(28-2)11-9-14/h4-11,19H,12H2,1-3H3,(H,24,26)/b22-16+.
What are the key properties of (2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide?
(2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide has a molecular weight of 423.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-cyano-2-[3-(2-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-methylacetamide is sourced from PubChem (CID 16649375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).