N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide

C28H24N4O4S4 — CID 6534836

About N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide

N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 6534836) has the molecular formula C28H24N4O4S4 and a molecular weight of 608.79 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide
• PubChem CID: 6534836
• Molecular Formula: C28H24N4O4S4
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.07
• IUPAC Name: N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide
• SMILES: CCOc1ccc(NC(=O)CSc2nc3ccccc3n2C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1
• InChI: InChI=1S/C28H24N4O4S4/c1-2-36-19-11-9-18(10-12-19)29-24(33)17-39-27-30-21-7-3-4-8-22(21)32(27)25(34)13-14-31-26(35)23(40-28(31)37)16-20-6-5-15-38-20/h3-12,15-16H,2,13-14,17H2,1H3,(H,29,33)/b23-16-
• InChIKey: AJTITZMIQFDATL-KQWNVCNZSA-N
• XLogP: 6.16
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
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 N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide (CID 6534836) is N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide?

The canonical SMILES for N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide is CCOc1ccc(NC(=O)CSc2nc3ccccc3n2C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide?

The InChIKey is AJTITZMIQFDATL-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H24N4O4S4/c1-2-36-19-11-9-18(10-12-19)29-24(33)17-39-27-30-21-7-3-4-8-22(21)32(27)25(34)13-14-31-26(35)23(40-28(31)37)16-20-6-5-15-38-20/h3-12,15-16H,2,13-14,17H2,1H3,(H,29,33)/b23-16-.

What are the key properties of N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide?

N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 608.79 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[1-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 6534836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).