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

C31H32N4O8S4 — CID 4758369

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

4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide (PubChem CID 4758369) has the molecular formula C31H32N4O8S4 and a molecular weight of 716.89 g/mol. Its IUPAC name is 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide.

Molecular Properties

• Compound Name: 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide
• PubChem CID: 4758369
• Molecular Formula: C31H32N4O8S4
• Molecular Weight: 716.89 g/mol
• Exact Mass: 716.11
• IUPAC Name: 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide
• SMILES: COc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)CCN3C(=O)C(=Cc4ccc(OC)c(OC)c4)SC3=S)C2=O)cc1OC
• InChI: InChI=1S/C31H32N4O8S4/c1-40-20-9-7-18(14-22(20)42-3)16-24-28(38)34(30(44)46-24)12-5-6-26(36)32-33-27(37)11-13-35-29(39)25(47-31(35)45)17-19-8-10-21(41-2)23(15-19)43-4/h7-10,14-17H,5-6,11-13H2,1-4H3,(H,32,36)(H,33,37)
• InChIKey: KIVGEAUKULOXDN-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.89
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide?

The IUPAC name of 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide (CID 4758369) is 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide.

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

The canonical SMILES for 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide is COc1ccc(C=C2SC(=S)N(CCCC(=O)NNC(=O)CCN3C(=O)C(=Cc4ccc(OC)c(OC)c4)SC3=S)C2=O)cc1OC.

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

The InChIKey is KIVGEAUKULOXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O8S4/c1-40-20-9-7-18(14-22(20)42-3)16-24-28(38)34(30(44)46-24)12-5-6-26(36)32-33-27(37)11-13-35-29(39)25(47-31(35)45)17-19-8-10-21(41-2)23(15-19)43-4/h7-10,14-17H,5-6,11-13H2,1-4H3,(H,32,36)(H,33,37).

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

4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide has a molecular weight of 716.89 g/mol, XLogP of 4.14, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]butanehydrazide is sourced from PubChem (CID 4758369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).