N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide

C21H18BrN3O4S2 — CID 4755863

About N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide

N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide (PubChem CID 4755863) has the molecular formula C21H18BrN3O4S2 and a molecular weight of 520.43 g/mol. Its IUPAC name is N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide.

Molecular Properties

• Compound Name: N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide
• PubChem CID: 4755863
• Molecular Formula: C21H18BrN3O4S2
• Molecular Weight: 520.43 g/mol
• Exact Mass: 518.99
• IUPAC Name: N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide
• SMILES: COc1ccccc1C(=O)NNC(=O)CCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S
• InChI: InChI=1S/C21H18BrN3O4S2/c1-29-16-8-3-2-7-15(16)19(27)24-23-18(26)9-10-25-20(28)17(31-21(25)30)12-13-5-4-6-14(22)11-13/h2-8,11-12H,9-10H2,1H3,(H,23,26)(H,24,27)
• InChIKey: QSGGMWKMFRLSRN-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide?

The IUPAC name of N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide (CID 4755863) is N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide.

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

The canonical SMILES for N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide is COc1ccccc1C(=O)NNC(=O)CCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S.

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

The InChIKey is QSGGMWKMFRLSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4S2/c1-29-16-8-3-2-7-15(16)19(27)24-23-18(26)9-10-25-20(28)17(31-21(25)30)12-13-5-4-6-14(22)11-13/h2-8,11-12H,9-10H2,1H3,(H,23,26)(H,24,27).

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

N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide has a molecular weight of 520.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide is sourced from PubChem (CID 4755863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).