butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C22H30N2O6S4 — CID 3806227

About butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 3806227) has the molecular formula C22H30N2O6S4 and a molecular weight of 546.76 g/mol. Its IUPAC name is butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 3806227
• Molecular Formula: C22H30N2O6S4
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.10
• IUPAC Name: butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCCCOC(=O)CCCN1C(=O)C(=C2SC(=S)N(CCCC(=O)OCCCC)C2=O)SC1=S
• InChI: InChI=1S/C22H30N2O6S4/c1-3-5-13-29-15(25)9-7-11-23-19(27)17(33-21(23)31)18-20(28)24(22(32)34-18)12-8-10-16(26)30-14-6-4-2/h3-14H2,1-2H3
• InChIKey: WKFAYNMFGPXVRK-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 93.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 3806227) is butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

What is the SMILES notation for butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The canonical SMILES for butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCCCOC(=O)CCCN1C(=O)C(=C2SC(=S)N(CCCC(=O)OCCCC)C2=O)SC1=S.

What is the InChIKey of butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The InChIKey is WKFAYNMFGPXVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S4/c1-3-5-13-29-15(25)9-7-11-23-19(27)17(33-21(23)31)18-20(28)24(22(32)34-18)12-8-10-16(26)30-14-6-4-2/h3-14H2,1-2H3.

What are the key properties of butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 546.76 g/mol, XLogP of 4.17, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[3-(4-butoxy-4-oxobutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 3806227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).