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

C25H20N2O2S2 — CID 6531562

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

N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6531562) has the molecular formula C25H20N2O2S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 6531562
• Molecular Formula: C25H20N2O2S2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.10
• IUPAC Name: N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccc2ccccc12
• InChI: InChI=1S/C25H20N2O2S2/c28-23(26-21-14-7-12-19-11-4-5-13-20(19)21)16-17-27-24(29)22(31-25(27)30)15-6-10-18-8-2-1-3-9-18/h1-15H,16-17H2,(H,26,28)/b10-6+,22-15-
• InChIKey: XNCUSEDOGIDDDF-XQQFJBLJSA-N
• XLogP: 5.63
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 6531562) is N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccc2ccccc12.

What is the InChIKey of N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is XNCUSEDOGIDDDF-XQQFJBLJSA-N. The full InChI is InChI=1S/C25H20N2O2S2/c28-23(26-21-14-7-12-19-11-4-5-13-20(19)21)16-17-27-24(29)22(31-25(27)30)15-6-10-18-8-2-1-3-9-18/h1-15H,16-17H2,(H,26,28)/b10-6+,22-15-.

What are the key properties of N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 444.58 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6531562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).