N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C20H28N4O4S4 — CID 4756165

About N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4756165) has the molecular formula C20H28N4O4S4 and a molecular weight of 516.74 g/mol. Its IUPAC name is N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 4756165
• Molecular Formula: C20H28N4O4S4
• Molecular Weight: 516.74 g/mol
• Exact Mass: 516.10
• IUPAC Name: N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: CCCCNC(=O)CCN1C(=O)C(=C2SC(=S)N(CCC(=O)NCCCC)C2=O)SC1=S
• InChI: InChI=1S/C20H28N4O4S4/c1-3-5-9-21-13(25)7-11-23-17(27)15(31-19(23)29)16-18(28)24(20(30)32-16)12-8-14(26)22-10-6-4-2/h3-12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: FJBJEATXSCYTOL-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.74
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4756165) is N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is CCCCNC(=O)CCN1C(=O)C(=C2SC(=S)N(CCC(=O)NCCCC)C2=O)SC1=S.

What is the InChIKey of N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is FJBJEATXSCYTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S4/c1-3-5-9-21-13(25)7-11-23-17(27)15(31-19(23)29)16-18(28)24(20(30)32-16)12-8-14(26)22-10-6-4-2/h3-12H2,1-2H3,(H,21,25)(H,22,26).

What are the key properties of N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 516.74 g/mol, XLogP of 2.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-[5-[3-[3-(butylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4756165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).