3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide

C20H17BrN2O3S2 — CID 3142972

About 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide

3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide (PubChem CID 3142972) has the molecular formula C20H17BrN2O3S2 and a molecular weight of 477.41 g/mol. Its IUPAC name is 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide
• PubChem CID: 3142972
• Molecular Formula: C20H17BrN2O3S2
• Molecular Weight: 477.41 g/mol
• Exact Mass: 475.99
• IUPAC Name: 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide
• SMILES: COc1cccc(NC(=O)CCN2C(=O)C(=Cc3cccc(Br)c3)SC2=S)c1
• InChI: InChI=1S/C20H17BrN2O3S2/c1-26-16-7-3-6-15(12-16)22-18(24)8-9-23-19(25)17(28-20(23)27)11-13-4-2-5-14(21)10-13/h2-7,10-12H,8-9H2,1H3,(H,22,24)
• InChIKey: DHQRUUABXUKXLE-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.41
LogP ≤ 5	4.69
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 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide?

The IUPAC name of 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide (CID 3142972) is 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide.

What is the SMILES notation for 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide?

The canonical SMILES for 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide is COc1cccc(NC(=O)CCN2C(=O)C(=Cc3cccc(Br)c3)SC2=S)c1.

What is the InChIKey of 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide?

The InChIKey is DHQRUUABXUKXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3S2/c1-26-16-7-3-6-15(12-16)22-18(24)8-9-23-19(25)17(28-20(23)27)11-13-4-2-5-14(21)10-13/h2-7,10-12H,8-9H2,1H3,(H,22,24).

What are the key properties of 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide?

3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide has a molecular weight of 477.41 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 3142972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).