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

C27H22N4O3S4 — CID 6231044

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

N-(3-methylphenyl)-2-[1-[3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide (PubChem CID 6231044) has the molecular formula C27H22N4O3S4 and a molecular weight of 578.77 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[1-[3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-2-[1-[3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide
• PubChem CID: 6231044
• Molecular Formula: C27H22N4O3S4
• Molecular Weight: 578.77 g/mol
• Exact Mass: 578.06
• IUPAC Name: N-(3-methylphenyl)-2-[1-[3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide
• SMILES: Cc1cccc(NC(=O)CSc2nc3ccccc3n2C(=O)CCN2C(=O)/C(=C\c3cccs3)SC2=S)c1
• InChI: InChI=1S/C27H22N4O3S4/c1-17-6-4-7-18(14-17)28-23(32)16-37-26-29-20-9-2-3-10-21(20)31(26)24(33)11-12-30-25(34)22(38-27(30)35)15-19-8-5-13-36-19/h2-10,13-15H,11-12,16H2,1H3,(H,28,32)/b22-15+
• InChIKey: JNGZOSDSJZUZLK-PXLXIMEGSA-N
• XLogP: 6.07
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.77
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3-methylphenyl)-2-[1-[3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide?

The IUPAC name of N-(3-methylphenyl)-2-[1-[3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide (CID 6231044) is N-(3-methylphenyl)-2-[1-[3-[(5E)-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-(3-methylphenyl)-2-[1-[3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide?

The canonical SMILES for N-(3-methylphenyl)-2-[1-[3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide is Cc1cccc(NC(=O)CSc2nc3ccccc3n2C(=O)CCN2C(=O)/C(=C\c3cccs3)SC2=S)c1.

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

The InChIKey is JNGZOSDSJZUZLK-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H22N4O3S4/c1-17-6-4-7-18(14-17)28-23(32)16-37-26-29-20-9-2-3-10-21(20)31(26)24(33)11-12-30-25(34)22(38-27(30)35)15-19-8-5-13-36-19/h2-10,13-15H,11-12,16H2,1H3,(H,28,32)/b22-15+.

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

N-(3-methylphenyl)-2-[1-[3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 578.77 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-2-[1-[3-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 6231044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).