2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

C23H22BrN3O5S2 — CID 6202881

About 2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 6202881) has the molecular formula C23H22BrN3O5S2 and a molecular weight of 564.48 g/mol. Its IUPAC name is 2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

• Compound Name: 2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• PubChem CID: 6202881
• Molecular Formula: C23H22BrN3O5S2
• Molecular Weight: 564.48 g/mol
• Exact Mass: 563.02
• IUPAC Name: 2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3Br)C2=O)cc1OC
• InChI: InChI=1S/C23H22BrN3O5S2/c1-31-17-10-9-14(12-18(17)32-2)13-19-22(30)27(23(33)34-19)11-5-8-20(28)25-26-21(29)15-6-3-4-7-16(15)24/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,25,28)(H,26,29)/b19-13-
• InChIKey: LUBLBEJUMLCNTG-UYRXBGFRSA-N
• XLogP: 3.91
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.48
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The IUPAC name of 2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 6202881) is 2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

What is the SMILES notation for 2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The canonical SMILES for 2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NNC(=O)c3ccccc3Br)C2=O)cc1OC.

What is the InChIKey of 2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

The InChIKey is LUBLBEJUMLCNTG-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H22BrN3O5S2/c1-31-17-10-9-14(12-18(17)32-2)13-19-22(30)27(23(33)34-19)11-5-8-20(28)25-26-21(29)15-6-3-4-7-16(15)24/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,25,28)(H,26,29)/b19-13-.

What are the key properties of 2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?

2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 564.48 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 6202881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).