2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C30H26N4O4S3 — CID 4570079

About 2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 4570079) has the molecular formula C30H26N4O4S3 and a molecular weight of 602.76 g/mol. Its IUPAC name is 2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
• PubChem CID: 4570079
• Molecular Formula: C30H26N4O4S3
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.11
• IUPAC Name: 2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
• SMILES: COc1ccc(C=C2SC(=S)N(CCC(=O)n3c(SCC(=O)Nc4ccc(C)cc4)nc4ccccc43)C2=O)cc1
• InChI: InChI=1S/C30H26N4O4S3/c1-19-7-11-21(12-8-19)31-26(35)18-40-29-32-23-5-3-4-6-24(23)34(29)27(36)15-16-33-28(37)25(41-30(33)39)17-20-9-13-22(38-2)14-10-20/h3-14,17H,15-16,18H2,1-2H3,(H,31,35)
• InChIKey: JHWMOFQGQARYBY-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	6.02
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 2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 4570079) is 2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is COc1ccc(C=C2SC(=S)N(CCC(=O)n3c(SCC(=O)Nc4ccc(C)cc4)nc4ccccc43)C2=O)cc1.

What is the InChIKey of 2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?

The InChIKey is JHWMOFQGQARYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4S3/c1-19-7-11-21(12-8-19)31-26(35)18-40-29-32-23-5-3-4-6-24(23)34(29)27(36)15-16-33-28(37)25(41-30(33)39)17-20-9-13-22(38-2)14-10-20/h3-14,17H,15-16,18H2,1-2H3,(H,31,35).

What are the key properties of 2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?

2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 602.76 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzimidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4570079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).