N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide

C25H27N3O6S2 — CID 4759258

About N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide

N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide (PubChem CID 4759258) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide.

Molecular Properties

• Compound Name: N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide
• PubChem CID: 4759258
• Molecular Formula: C25H27N3O6S2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.13
• IUPAC Name: N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCCCC(=O)NNC(=O)c3ccc(O)cc3)C2=O)cc1OC
• InChI: InChI=1S/C25H27N3O6S2/c1-33-19-12-7-16(14-20(19)34-2)15-21-24(32)28(25(35)36-21)13-5-3-4-6-22(30)26-27-23(31)17-8-10-18(29)11-9-17/h7-12,14-15,29H,3-6,13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: BXVVWIARKZZDNH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide?

The IUPAC name of N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide (CID 4759258) is N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide.

What is the SMILES notation for N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide?

The canonical SMILES for N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide is COc1ccc(C=C2SC(=S)N(CCCCCC(=O)NNC(=O)c3ccc(O)cc3)C2=O)cc1OC.

What is the InChIKey of N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide?

The InChIKey is BXVVWIARKZZDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-33-19-12-7-16(14-20(19)34-2)15-21-24(32)28(25(35)36-21)13-5-3-4-6-22(30)26-27-23(31)17-8-10-18(29)11-9-17/h7-12,14-15,29H,3-6,13H2,1-2H3,(H,26,30)(H,27,31).

What are the key properties of N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide?

N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide has a molecular weight of 529.64 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]-4-hydroxybenzohydrazide is sourced from PubChem (CID 4759258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).