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

C19H14BrClN2O2S2 — CID 4755735

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

3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide (PubChem CID 4755735) has the molecular formula C19H14BrClN2O2S2 and a molecular weight of 481.82 g/mol. Its IUPAC name is 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide
• PubChem CID: 4755735
• Molecular Formula: C19H14BrClN2O2S2
• Molecular Weight: 481.82 g/mol
• Exact Mass: 479.94
• IUPAC Name: 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide
• SMILES: O=C(CCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)Nc1cccc(Cl)c1
• InChI: InChI=1S/C19H14BrClN2O2S2/c20-13-4-1-3-12(9-13)10-16-18(25)23(19(26)27-16)8-7-17(24)22-15-6-2-5-14(21)11-15/h1-6,9-11H,7-8H2,(H,22,24)
• InChIKey: QKMIEGFXYLEDOA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.82
LogP ≤ 5	5.33
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 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide?

The IUPAC name of 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide (CID 4755735) is 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide.

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

The canonical SMILES for 3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide is O=C(CCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)Nc1cccc(Cl)c1.

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

The InChIKey is QKMIEGFXYLEDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O2S2/c20-13-4-1-3-12(9-13)10-16-18(25)23(19(26)27-16)8-7-17(24)22-15-6-2-5-14(21)11-15/h1-6,9-11H,7-8H2,(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-chlorophenyl)propanamide?

3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide has a molecular weight of 481.82 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-chlorophenyl)propanamide is sourced from PubChem (CID 4755735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).