N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H24ClN5O2S2 — CID 17265117

About N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17265117) has the molecular formula C23H24ClN5O2S2 and a molecular weight of 502.07 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17265117
• Molecular Formula: C23H24ClN5O2S2
• Molecular Weight: 502.07 g/mol
• Exact Mass: 501.11
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1nc2ccccc2s1
• InChI: InChI=1S/C23H24ClN5O2S2/c1-3-29-20(9-6-12-31-18-11-10-16(24)13-15(18)2)27-28-23(29)32-14-21(30)26-22-25-17-7-4-5-8-19(17)33-22/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3,(H,25,26,30)
• InChIKey: RJSSIRPEODVNIA-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.07
LogP ≤ 5	5.61
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 N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17265117) is N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1nc2ccccc2s1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is RJSSIRPEODVNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S2/c1-3-29-20(9-6-12-31-18-11-10-16(24)13-15(18)2)27-28-23(29)32-14-21(30)26-22-25-17-7-4-5-8-19(17)33-22/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3,(H,25,26,30).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 502.07 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17265117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).