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

C16H14BrN3O2S3 — CID 2892497

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

3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide (PubChem CID 2892497) has the molecular formula C16H14BrN3O2S3 and a molecular weight of 456.41 g/mol. Its IUPAC name is 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
• PubChem CID: 2892497
• Molecular Formula: C16H14BrN3O2S3
• Molecular Weight: 456.41 g/mol
• Exact Mass: 454.94
• IUPAC Name: 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
• SMILES: O=C(CCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)NC1=NCCS1
• InChI: InChI=1S/C16H14BrN3O2S3/c17-11-3-1-2-10(8-11)9-12-14(22)20(16(23)25-12)6-4-13(21)19-15-18-5-7-24-15/h1-3,8-9H,4-7H2,(H,18,19,21)
• InChIKey: KOVOTTFNMAEFRF-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.41
LogP ≤ 5	3.26
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-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide (CID 2892497) is 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide.

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

The canonical SMILES for 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide is O=C(CCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)NC1=NCCS1.

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

The InChIKey is KOVOTTFNMAEFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S3/c17-11-3-1-2-10(8-11)9-12-14(22)20(16(23)25-12)6-4-13(21)19-15-18-5-7-24-15/h1-3,8-9H,4-7H2,(H,18,19,21).

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

3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide has a molecular weight of 456.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4,5-dihydro-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2892497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).