2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C17H11BrN2O4S2 — CID 1365672

About 2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 1365672) has the molecular formula C17H11BrN2O4S2 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 1365672
• Molecular Formula: C17H11BrN2O4S2
• Molecular Weight: 451.32 g/mol
• Exact Mass: 449.93
• IUPAC Name: 2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: O=C(NN1C(=O)C(=Cc2ccc(O)c(O)c2)SC1=S)c1ccccc1Br
• InChI: InChI=1S/C17H11BrN2O4S2/c18-11-4-2-1-3-10(11)15(23)19-20-16(24)14(26-17(20)25)8-9-5-6-12(21)13(22)7-9/h1-8,21-22H,(H,19,23)
• InChIKey: BVCKOCVNWRECTD-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.32
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 1365672) is 2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for 2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)C(=Cc2ccc(O)c(O)c2)SC1=S)c1ccccc1Br.

What is the InChIKey of 2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is BVCKOCVNWRECTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O4S2/c18-11-4-2-1-3-10(11)15(23)19-20-16(24)14(26-17(20)25)8-9-5-6-12(21)13(22)7-9/h1-8,21-22H,(H,19,23).

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

2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 451.32 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 1365672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).