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

C25H21N3O2S3 — CID 3920703

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

3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 3920703) has the molecular formula C25H21N3O2S3 and a molecular weight of 491.66 g/mol. Its IUPAC name is 3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 3920703
• Molecular Formula: C25H21N3O2S3
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.08
• IUPAC Name: 3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• SMILES: CC(=Cc1ccccc1)C=C1SC(=S)N(CCC(=O)Nc2nc(-c3ccccc3)cs2)C1=O
• InChI: InChI=1S/C25H21N3O2S3/c1-17(14-18-8-4-2-5-9-18)15-21-23(30)28(25(31)33-21)13-12-22(29)27-24-26-20(16-32-24)19-10-6-3-7-11-19/h2-11,14-16H,12-13H2,1H3,(H,26,27,29)
• InChIKey: JCMFLNQQNJLGPD-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 3920703) is 3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

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

The canonical SMILES for 3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is CC(=Cc1ccccc1)C=C1SC(=S)N(CCC(=O)Nc2nc(-c3ccccc3)cs2)C1=O.

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

The InChIKey is JCMFLNQQNJLGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S3/c1-17(14-18-8-4-2-5-9-18)15-21-23(30)28(25(31)33-21)13-12-22(29)27-24-26-20(16-32-24)19-10-6-3-7-11-19/h2-11,14-16H,12-13H2,1H3,(H,26,27,29).

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

3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 491.66 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 3920703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).