2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C20H26N2O6S4 — CID 56692041

About 2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 56692041) has the molecular formula C20H26N2O6S4 and a molecular weight of 518.70 g/mol. Its IUPAC name is 2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: 2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 56692041
• Molecular Formula: C20H26N2O6S4
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.07
• IUPAC Name: 2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: CC(C)COC(=O)CCN1C(=O)/C(=C2/SC(=S)N(CCC(=O)OCC(C)C)C2=O)SC1=S
• InChI: InChI=1S/C20H26N2O6S4/c1-11(2)9-27-13(23)5-7-21-17(25)15(31-19(21)29)16-18(26)22(20(30)32-16)8-6-14(24)28-10-12(3)4/h11-12H,5-10H2,1-4H3/b16-15-
• InChIKey: SSQZRYROSULBKO-NXVVXOECSA-N
• XLogP: 3.10
• TPSA: 93.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	3.10
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of 2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 56692041) is 2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for 2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for 2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CC(C)COC(=O)CCN1C(=O)/C(=C2/SC(=S)N(CCC(=O)OCC(C)C)C2=O)SC1=S.

What is the InChIKey of 2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is SSQZRYROSULBKO-NXVVXOECSA-N. The full InChI is InChI=1S/C20H26N2O6S4/c1-11(2)9-27-13(23)5-7-21-17(25)15(31-19(21)29)16-18(26)22(20(30)32-16)8-6-14(24)28-10-12(3)4/h11-12H,5-10H2,1-4H3/b16-15-.

What are the key properties of 2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 518.70 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 3-[(5Z)-5-[3-[3-(2-methylpropoxy)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 56692041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).