N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide

C28H28N4O4S4 — CID 6387731

About N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide

N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide (PubChem CID 6387731) has the molecular formula C28H28N4O4S4 and a molecular weight of 612.82 g/mol. Its IUPAC name is N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide
• PubChem CID: 6387731
• Molecular Formula: C28H28N4O4S4
• Molecular Weight: 612.82 g/mol
• Exact Mass: 612.10
• IUPAC Name: N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide
• SMILES: CN(Cc1ccccc1)C(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)N(C)Cc3ccccc3)C2=O)SC1=S
• InChI: InChI=1S/C28H28N4O4S4/c1-29(17-19-9-5-3-6-10-19)21(33)13-15-31-25(35)23(39-27(31)37)24-26(36)32(28(38)40-24)16-14-22(34)30(2)18-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3/b24-23+
• InChIKey: SFGZYOXPHYWTLQ-WCWDXBQESA-N
• XLogP: 4.02
• TPSA: 81.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.82
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide?

The IUPAC name of N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide (CID 6387731) is N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide.

What is the SMILES notation for N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide?

The canonical SMILES for N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide is CN(Cc1ccccc1)C(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)N(C)Cc3ccccc3)C2=O)SC1=S.

What is the InChIKey of N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide?

The InChIKey is SFGZYOXPHYWTLQ-WCWDXBQESA-N. The full InChI is InChI=1S/C28H28N4O4S4/c1-29(17-19-9-5-3-6-10-19)21(33)13-15-31-25(35)23(39-27(31)37)24-26(36)32(28(38)40-24)16-14-22(34)30(2)18-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3/b24-23+.

What are the key properties of N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide?

N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide has a molecular weight of 612.82 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[(5E)-5-[3-[3-[benzyl(methyl)amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide is sourced from PubChem (CID 6387731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).