2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide

C25H23N5O4S — CID 5008558

About 2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide

2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide (PubChem CID 5008558) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide
• PubChem CID: 5008558
• Molecular Formula: C25H23N5O4S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.15
• IUPAC Name: 2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide
• SMILES: CCCCCOc1ccc(-c2nc3sc(=C4C(=O)N(CC(N)=O)c5ccccc54)c(=O)n3n2)cc1
• InChI: InChI=1S/C25H23N5O4S/c1-2-3-6-13-34-16-11-9-15(10-12-16)22-27-25-30(28-22)24(33)21(35-25)20-17-7-4-5-8-18(17)29(23(20)32)14-19(26)31/h4-5,7-12H,2-3,6,13-14H2,1H3,(H2,26,31)
• InChIKey: CELDIJSLTFGFSF-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 119.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide?

The IUPAC name of 2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide (CID 5008558) is 2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide.

What is the SMILES notation for 2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide?

The canonical SMILES for 2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide is CCCCCOc1ccc(-c2nc3sc(=C4C(=O)N(CC(N)=O)c5ccccc54)c(=O)n3n2)cc1.

What is the InChIKey of 2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide?

The InChIKey is CELDIJSLTFGFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c1-2-3-6-13-34-16-11-9-15(10-12-16)22-27-25-30(28-22)24(33)21(35-25)20-17-7-4-5-8-18(17)29(23(20)32)14-19(26)31/h4-5,7-12H,2-3,6,13-14H2,1H3,(H2,26,31).

What are the key properties of 2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide?

2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide has a molecular weight of 489.56 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-3-[6-oxo-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]indol-1-yl]acetamide is sourced from PubChem (CID 5008558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).