2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide

C31H27N5O2S3 — CID 2066514

About 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide

2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide (PubChem CID 2066514) has the molecular formula C31H27N5O2S3 and a molecular weight of 597.79 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 2066514
• Molecular Formula: C31H27N5O2S3
• Molecular Weight: 597.79 g/mol
• Exact Mass: 597.13
• IUPAC Name: 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
• SMILES: Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3nc(SCc4cccc5ccccc45)sc3c2)n1C
• InChI: InChI=1S/C31H27N5O2S3/c1-20-8-3-6-13-26(20)38-17-28-34-35-30(36(28)2)39-19-29(37)32-23-14-15-25-27(16-23)41-31(33-25)40-18-22-11-7-10-21-9-4-5-12-24(21)22/h3-16H,17-19H2,1-2H3,(H,32,37)
• InChIKey: HYTOCEZPZXGVQD-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.79
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide?

The IUPAC name of 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide (CID 2066514) is 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide.

What is the SMILES notation for 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide?

The canonical SMILES for 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide is Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3nc(SCc4cccc5ccccc45)sc3c2)n1C.

What is the InChIKey of 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide?

The InChIKey is HYTOCEZPZXGVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2S3/c1-20-8-3-6-13-26(20)38-17-28-34-35-30(36(28)2)39-19-29(37)32-23-14-15-25-27(16-23)41-31(33-25)40-18-22-11-7-10-21-9-4-5-12-24(21)22/h3-16H,17-19H2,1-2H3,(H,32,37).

What are the key properties of 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide?

2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 597.79 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 2066514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).