N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C28H32N2O2S2 — CID 4760407

About N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4760407) has the molecular formula C28H32N2O2S2 and a molecular weight of 492.71 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 4760407
• Molecular Formula: C28H32N2O2S2
• Molecular Weight: 492.71 g/mol
• Exact Mass: 492.19
• IUPAC Name: N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)N(Cc2ccccc2)C(C)(C)C)C1=O
• InChI: InChI=1S/C28H32N2O2S2/c1-21(18-22-12-7-5-8-13-22)19-24-26(32)29(27(33)34-24)17-11-16-25(31)30(28(2,3)4)20-23-14-9-6-10-15-23/h5-10,12-15,18-19H,11,16-17,20H2,1-4H3
• InChIKey: QMVSMXVNHGZNOF-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.71
LogP ≤ 5	6.44
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-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4760407) is N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)N(Cc2ccccc2)C(C)(C)C)C1=O.

What is the InChIKey of N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is QMVSMXVNHGZNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2S2/c1-21(18-22-12-7-5-8-13-22)19-24-26(32)29(27(33)34-24)17-11-16-25(31)30(28(2,3)4)20-23-14-9-6-10-15-23/h5-10,12-15,18-19H,11,16-17,20H2,1-4H3.

What are the key properties of N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

N-benzyl-N-tert-butyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 492.71 g/mol, XLogP of 6.44, 8 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-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4760407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).