N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C25H28N2O2S2 — CID 1343975

About N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 1343975) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 1343975
• Molecular Formula: C25H28N2O2S2
• Molecular Weight: 452.65 g/mol
• Exact Mass: 452.16
• IUPAC Name: N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1
• InChI: InChI=1S/C25H28N2O2S2/c1-18-10-12-19(13-11-18)16-21-23(29)26(24(30)31-21)15-14-22(28)27(25(2,3)4)17-20-8-6-5-7-9-20/h5-13,16H,14-15,17H2,1-4H3/b21-16-
• InChIKey: NXJSAHMIWOFYPE-PGMHBOJBSA-N
• XLogP: 5.41
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.65
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
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-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 1343975) is N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N(Cc3ccccc3)C(C)(C)C)C2=O)cc1.

What is the InChIKey of N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is NXJSAHMIWOFYPE-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-18-10-12-19(13-11-18)16-21-23(29)26(24(30)31-21)15-14-22(28)27(25(2,3)4)17-20-8-6-5-7-9-20/h5-13,16H,14-15,17H2,1-4H3/b21-16-.

What are the key properties of N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 452.65 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-tert-butyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 1343975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).