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

C20H17N3O2S2 — CID 1321526

IUPAC3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide
SMILESO=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccccn1
InChIInChI=1S/C20H17N3O2S2/c24-18(22-17-11-4-5-13-21-17)12-14-23-19(25)16(27-20(23)26)10-6-9-15-7-2-1-3-8-15/h1-11,13H,12,14H2,(H,21,22,24)/b9-6+,16-10-
InChIKeyCZKNMUIYWUQMIL-RKQKHZQPSA-N
MW395.51 g/mol
LogP3.87
Rot. Bonds6

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

3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide (PubChem CID 1321526) has the molecular formula C20H17N3O2S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide
PubChem CID1321526
Molecular FormulaC20H17N3O2S2
Molecular Weight395.51 g/mol
Exact Mass395.08
IUPAC Name3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide
SMILESO=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccccn1
InChIInChI=1S/C20H17N3O2S2/c24-18(22-17-11-4-5-13-21-17)12-14-23-19(25)16(27-20(23)26)10-6-9-15-7-2-1-3-8-15/h1-11,13H,12,14H2,(H,21,22,24)/b9-6+,16-10-
InChIKeyCZKNMUIYWUQMIL-RKQKHZQPSA-N
XLogP3.87
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.87
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-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide?
The IUPAC name of 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide (CID 1321526) is 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide.
What is the SMILES notation for 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide?
The canonical SMILES for 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide is O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccccn1.
What is the InChIKey of 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide?
The InChIKey is CZKNMUIYWUQMIL-RKQKHZQPSA-N. The full InChI is InChI=1S/C20H17N3O2S2/c24-18(22-17-11-4-5-13-21-17)12-14-23-19(25)16(27-20(23)26)10-6-9-15-7-2-1-3-8-15/h1-11,13H,12,14H2,(H,21,22,24)/b9-6+,16-10-.
What are the key properties of 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide?
3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide has a molecular weight of 395.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 1321526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).