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

C27H22N2O3S2 — CID 5170941

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

N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide (PubChem CID 5170941) has the molecular formula C27H22N2O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide
• PubChem CID: 5170941
• Molecular Formula: C27H22N2O3S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.11
• IUPAC Name: N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide
• SMILES: CC(=Cc1ccccc1)C=C1SC(=S)N(NC(=O)c2ccc(OCc3ccccc3)cc2)C1=O
• InChI: InChI=1S/C27H22N2O3S2/c1-19(16-20-8-4-2-5-9-20)17-24-26(31)29(27(33)34-24)28-25(30)22-12-14-23(15-13-22)32-18-21-10-6-3-7-11-21/h2-17H,18H2,1H3,(H,28,30)
• InChIKey: QXYMHMQUAVMXEC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide?

The IUPAC name of N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide (CID 5170941) is N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide.

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

The canonical SMILES for N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide is CC(=Cc1ccccc1)C=C1SC(=S)N(NC(=O)c2ccc(OCc3ccccc3)cc2)C1=O.

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

The InChIKey is QXYMHMQUAVMXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S2/c1-19(16-20-8-4-2-5-9-20)17-24-26(31)29(27(33)34-24)28-25(30)22-12-14-23(15-13-22)32-18-21-10-6-3-7-11-21/h2-17H,18H2,1H3,(H,28,30).

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

N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide has a molecular weight of 486.62 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 5170941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).