3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide

C21H19N3O2S2 — CID 2274868

IUPAC3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide
SMILESCC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)Nc2ccccn2)C1=O
InChIInChI=1S/C21H19N3O2S2/c1-15(13-16-7-3-2-4-8-16)14-17-20(26)24(21(27)28-17)12-10-19(25)23-18-9-5-6-11-22-18/h2-9,11,13-14H,10,12H2,1H3,(H,22,23,25)/b15-13+,17-14+
InChIKeyYJVGZIAWZDZICP-MIBLWBGCSA-N
MW409.54 g/mol
LogP4.26
Rot. Bonds6

About 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide

3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide (PubChem CID 2274868) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide
PubChem CID2274868
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide
SMILESCC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)Nc2ccccn2)C1=O
InChIInChI=1S/C21H19N3O2S2/c1-15(13-16-7-3-2-4-8-16)14-17-20(26)24(21(27)28-17)12-10-19(25)23-18-9-5-6-11-22-18/h2-9,11,13-14H,10,12H2,1H3,(H,22,23,25)/b15-13+,17-14+
InChIKeyYJVGZIAWZDZICP-MIBLWBGCSA-N
XLogP4.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide?
The IUPAC name of 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide (CID 2274868) is 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide.
What is the SMILES notation for 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide?
The canonical SMILES for 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide is CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)Nc2ccccn2)C1=O.
What is the InChIKey of 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide?
The InChIKey is YJVGZIAWZDZICP-MIBLWBGCSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-15(13-16-7-3-2-4-8-16)14-17-20(26)24(21(27)28-17)12-10-19(25)23-18-9-5-6-11-22-18/h2-9,11,13-14H,10,12H2,1H3,(H,22,23,25)/b15-13+,17-14+.
What are the key properties of 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide?
3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide has a molecular weight of 409.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 2274868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).