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

C23H21BrN2O2S2 — CID 4760331

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

N-(3-bromophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4760331) has the molecular formula C23H21BrN2O2S2 and a molecular weight of 501.47 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(3-bromophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 4760331
• Molecular Formula: C23H21BrN2O2S2
• Molecular Weight: 501.47 g/mol
• Exact Mass: 500.02
• IUPAC Name: N-(3-bromophenyl)-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)Nc2cccc(Br)c2)C1=O
• InChI: InChI=1S/C23H21BrN2O2S2/c1-16(13-17-7-3-2-4-8-17)14-20-22(28)26(23(29)30-20)12-6-11-21(27)25-19-10-5-9-18(24)15-19/h2-5,7-10,13-15H,6,11-12H2,1H3,(H,25,27)
• InChIKey: TXGDIALTBXAWTA-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	6.02
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-(3-bromophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(3-bromophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4760331) is N-(3-bromophenyl)-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-(3-bromophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-(3-bromophenyl)-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)Nc2cccc(Br)c2)C1=O.

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

The InChIKey is TXGDIALTBXAWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2S2/c1-16(13-17-7-3-2-4-8-17)14-20-22(28)26(23(29)30-20)12-6-11-21(27)25-19-10-5-9-18(24)15-19/h2-5,7-10,13-15H,6,11-12H2,1H3,(H,25,27).

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

N-(3-bromophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 501.47 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromophenyl)-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4760331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).