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

C26H24N4O6S4 — CID 4575854

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

3-[5-[3-[3-(4-methoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 4575854) has the molecular formula C26H24N4O6S4 and a molecular weight of 616.77 g/mol. Its IUPAC name is 3-[5-[3-[3-(4-methoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[3-[3-(4-methoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide
• PubChem CID: 4575854
• Molecular Formula: C26H24N4O6S4
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.06
• IUPAC Name: 3-[5-[3-[3-(4-methoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(NC(=O)CCN2C(=O)C(=C3SC(=S)N(CCC(=O)Nc4ccc(OC)cc4)C3=O)SC2=S)cc1
• InChI: InChI=1S/C26H24N4O6S4/c1-35-17-7-3-15(4-8-17)27-19(31)11-13-29-23(33)21(39-25(29)37)22-24(34)30(26(38)40-22)14-12-20(32)28-16-5-9-18(36-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: GPDYLLCKWFOJNM-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
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 3-[5-[3-[3-(4-methoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide?

The IUPAC name of 3-[5-[3-[3-(4-methoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide (CID 4575854) is 3-[5-[3-[3-(4-methoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[5-[3-[3-(4-methoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCN2C(=O)C(=C3SC(=S)N(CCC(=O)Nc4ccc(OC)cc4)C3=O)SC2=S)cc1.

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

The InChIKey is GPDYLLCKWFOJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S4/c1-35-17-7-3-15(4-8-17)27-19(31)11-13-29-23(33)21(39-25(29)37)22-24(34)30(26(38)40-22)14-12-20(32)28-16-5-9-18(36-2)10-6-16/h3-10H,11-14H2,1-2H3,(H,27,31)(H,28,32).

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

3-[5-[3-[3-(4-methoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 616.77 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[3-(4-methoxyanilino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 4575854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).